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

• ChemBase编号: 499026
• 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)Cc3cnccc3)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)Cc1cccnc1
• InChI: InChI=1S/C32H38F3N5O/c1-24-6-2-3-10-29(24)37-31(41)12-11-26-23-38(22-25-7-5-14-36-21-25)15-13-30(26)40-18-16-39(17-19-40)28-9-4-8-27(20-28)32(33,34)35/h2-10,14,20-21,26,30H,11-13,15-19,22-23H2,1H3,(H,37,41)/t26-,30+/m0/s1
• InChIKey: KTSPRCKTMNAAHN-FREGXXQWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-[(3S,4R)-1-(pyridin-3-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-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-(2-methylphenyl)-3-((3S*,4R*)-1-(3-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): 1.142096
• LogD (pH = 7.4): 3.7276073
• Log P: 5.335807
• 摩尔折射率: 159.0195 cm^3
• 极化性: 59.169205 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: -6.57
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8