3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 827421
• 分子式: C34H40F3N5O
• 平均质量: 591.7095096
• 单一同位素质量: 591.31849559
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCN(C2)Cc2cnccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C34H40F3N5O/c35-34(36,37)30-8-3-9-31(21-30)40-17-19-41(20-18-40)32-13-15-39(23-26-5-4-14-38-22-26)24-29(32)10-11-33(43)42-16-12-27-6-1-2-7-28(27)25-42/h1-9,14,21-22,29,32H,10-13,15-20,23-25H2/t29-,32+/m0/s1
• InChIKey: APQUVWJJIUQEPZ-BHDXBOSCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• 别名: 2-[3-((3S*,4R*)-1-(3-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5991436
• LogD (pH = 7.4): 3.1846552
• Log P: 4.792855
• 摩尔折射率: 165.2388 cm^3
• 极化性: 62.201878 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.52
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7