3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 765011
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(c2ccc(cc2)OC)CCC(N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C27H37N3O2/c1-21-4-3-5-23(20-21)28-27(31)11-6-22-12-16-29(17-13-22)25-14-18-30(19-15-25)24-7-9-26(32-2)10-8-24/h3-5,7-10,20,22,25H,6,11-19H2,1-2H3,(H,28,31)
• InChIKey: RGKJWVCOFCFICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-[1'-(4-methoxyphenyl)-1,4'-bipiperidin-4-yl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.21877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1210486
• LogD (pH = 7.4): 2.0791605
• Log P: 4.604429
• 摩尔折射率: 133.2774 cm^3
• 极化性: 50.566177 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6