N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxypyrimidin-4-yl)-N-methylpiperidin-3-amine

• ChemBase编号: 764637
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H30N4O3/c1-24(11-9-16-7-8-18(26-2)19(12-16)27-3)17-6-5-10-25(14-17)20-13-21(28-4)23-15-22-20/h7-8,12-13,15,17H,5-6,9-11,14H2,1-4H3
• InChIKey: GBYBMSSBHBXIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxypyrimidin-4-yl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxypyrimidin-4-yl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-4-pyrimidinyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.015738314
• LogD (pH = 7.4): 1.4151286
• Log P: 3.371024
• 摩尔折射率: 111.7654 cm^3
• 极化性: 42.27958 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.48
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 8