N-[2-(2-chlorophenyl)-1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 359017
• 分子式: C28H33ClN2O4
• 平均质量: 497.02562
• 单一同位素质量: 496.21288523
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2c(OC)cccc2OC)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl)OC
• InChI: InChI=1S/C28H33ClN2O4/c1-30(28(32)27-12-7-17-35-27)24(18-21-8-4-5-9-23(21)29)20-13-15-31(16-14-20)19-22-25(33-2)10-6-11-26(22)34-3/h4-12,17,20,24H,13-16,18-19H2,1-3H3
• InChIKey: AFGFUCPXPWSBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(2,6-dimethoxybenzyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.532841
• LogD (pH = 7.4): 4.283192
• Log P: 4.9049683
• 摩尔折射率: 138.9714 cm^3
• 极化性: 53.492252 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.59
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7