N-[(2,3-dimethoxyphenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 587217
• 分子式: C32H45F3N4O3
• 平均质量: 590.7199096
• 单一同位素质量: 590.34437598
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)CC(C)C)CCC(=O)NCc3c(c(OC)ccc3)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)CC(C)C
• InChI: InChI=1S/C32H45F3N4O3/c1-23(2)21-37-14-13-28(39-17-15-38(16-18-39)27-9-6-8-26(19-27)32(33,34)35)25(22-37)11-12-30(40)36-20-24-7-5-10-29(41-3)31(24)42-4/h5-10,19,23,25,28H,11-18,20-22H2,1-4H3,(H,36,40)/t25-,28+/m0/s1
• InChIKey: UHGGRAQDLIQGRB-LBNVMWSVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-(2,3-dimethoxybenzyl)-3-((3S*,4R*)-1-isobutyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.3797364
• Log P: 4.9514503
• 摩尔折射率: 161.2474 cm^3
• 极化性: 61.15797 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• Acid pKa: 15.656561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1122668

Provided by Chembridge

• Log P: 4.41
• LOG S: -4.91
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1