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

• ChemBase编号: 335965
• 分子式: C29H38F3N5OS
• 平均质量: 561.7051296
• 单一同位素质量: 561.27491652
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)N3CCSCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCSCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C29H38F3N5OS/c30-29(31,32)24-4-3-6-26(20-24)35-12-14-36(15-13-35)27-9-11-34(22-25-5-1-2-10-33-25)21-23(27)7-8-28(38)37-16-18-39-19-17-37/h1-6,10,20,23,27H,7-9,11-19,21-22H2/t23-,27+/m0/s1
• InChIKey: QSSWYQVZSKBGNH-WNCULLNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13150272
• LogD (pH = 7.4): 2.0728834
• Log P: 3.471124
• 摩尔折射率: 152.1545 cm^3
• 极化性: 57.556965 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: 2.54
• LOG S: -4.65
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7