N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinolin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 493234
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(Cc2c3c(ncc2)cccc3)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccnc3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C26H33N3O2/c1-28(16-13-20-10-11-25(30-2)26(17-20)31-3)22-7-6-15-29(19-22)18-21-12-14-27-24-9-5-4-8-23(21)24/h4-5,8-12,14,17,22H,6-7,13,15-16,18-19H2,1-3H3
• InChIKey: UAMRDRLVBOUGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinolin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinolin-4-ylmethyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-quinolinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34891903
• LogD (pH = 7.4): 1.8842616
• Log P: 4.254298
• 摩尔折射率: 126.0463 cm^3
• 极化性: 50.460415 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -2.82
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6