N-(3,4-dimethoxyphenyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-amine

• ChemBase编号: 696394
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C2CCN(c3c(C)cccc3)CC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H35N3O2/c1-19-7-4-5-9-23(19)27-15-12-22(13-16-27)28-14-6-8-21(18-28)26-20-10-11-24(29-2)25(17-20)30-3/h4-5,7,9-11,17,21-22,26H,6,8,12-16,18H2,1-3H3
• InChIKey: BAYYHGOHOOFXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1'-(2-methylphenyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7018324
• LogD (pH = 7.4): 2.1308918
• Log P: 4.0462384
• 摩尔折射率: 125.3993 cm^3
• 极化性: 47.50246 Å^3
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.46
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 4