1-(2,4-dimethoxybenzoyl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase编号: 484696
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C21H26N2O4/c1-25-17-8-6-15(7-9-17)22-16-5-4-12-23(14-16)21(24)19-11-10-18(26-2)13-20(19)27-3/h6-11,13,16,22H,4-5,12,14H2,1-3H3
• InChIKey: LEAPUWKTRCALEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxybenzoyl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-(2,4-dimethoxybenzoyl)-N-(4-methoxyphenyl)piperidin-3-amine
• 别名: 1-(2,4-dimethoxybenzoyl)-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1747808
• LogD (pH = 7.4): 2.5311615
• Log P: 2.5382879
• 摩尔折射率: 105.8134 cm^3
• 极化性: 39.932068 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.88
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3