N-(2-methylphenyl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 543794
• 分子式: C32H38F3N5O
• 平均质量: 565.6722296
• 单一同位素质量: 565.30284552
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)Nc3c(C)cccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C32H38F3N5O/c1-24-7-2-3-11-29(24)37-31(41)13-12-25-22-38(23-27-9-4-5-15-36-27)16-14-30(25)40-19-17-39(18-20-40)28-10-6-8-26(21-28)32(33,34)35/h2-11,15,21,25,30H,12-14,16-20,22-23H2,1H3,(H,37,41)/t25-,30+/m0/s1
• InChIKey: DCGQMTOPCNVCDD-SETSBSEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8146527
• LogD (pH = 7.4): 4.019038
• Log P: 5.417279
• 摩尔折射率: 158.4973 cm^3
• 极化性: 59.170025 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.95
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8