3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3-ethoxypropyl)propanamide

• ChemBase编号: 328331
• 分子式: C31H43F3N4O2
• 平均质量: 560.6939296
• 单一同位素质量: 560.3338113
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)NCCCOCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOCCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C31H43F3N4O2/c1-2-40-21-7-15-35-30(39)13-12-26-24-36(23-25-8-4-3-5-9-25)16-14-29(26)38-19-17-37(18-20-38)28-11-6-10-27(22-28)31(32,33)34/h3-6,8-11,22,26,29H,2,7,12-21,23-24H2,1H3,(H,35,39)/t26-,29+/m0/s1
• InChIKey: FDCLTQJSGAKQFO-LITSAYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.988249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2296035
• LogD (pH = 7.4): 2.411641
• Log P: 4.3922815
• 摩尔折射率: 155.2343 cm^3
• 极化性: 58.634636 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.57
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10