N-(3,5-dimethoxyphenyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 477904
• 分子式: C30H41F3N4O3
• 平均质量: 562.6667496
• 单一同位素质量: 562.31307585
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(NC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)c2cccc(c2)C(F)(F)F)C(C)C)cc(c1)OC
• InChI: InChI=1S/C30H41F3N4O3/c1-21(2)37-11-10-28(36-14-12-35(13-15-36)25-7-5-6-23(16-25)30(31,32)33)22(20-37)8-9-29(38)34-24-17-26(39-3)19-27(18-24)40-4/h5-7,16-19,21-22,28H,8-15,20H2,1-4H3,(H,34,38)/t22-,28+/m0/s1
• InChIKey: UPSJKMJNANSABA-RBISFHTESA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.436093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08039122
• LogD (pH = 7.4): 2.54768
• Log P: 4.7736254
• 摩尔折射率: 153.6164 cm^3
• 极化性: 57.482185 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.01
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6