1-(4-methoxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 577078
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(c2ccc(cc2)OC)CCC(N(C(c2ccncc2)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C20H27N3O/c1-16(17-8-12-21-13-9-17)22(2)18-10-14-23(15-11-18)19-4-6-20(24-3)7-5-19/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3
• InChIKey: YZHQASGZAKTHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(4-methoxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49561375
• LogD (pH = 7.4): 0.94180673
• Log P: 2.8738003
• 摩尔折射率: 99.2754 cm^3
• 极化性: 38.228508 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.82
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5