methyl[(1-methylpiperidin-3-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 720267
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(c(c(CN(CC2CN(CCC2)C)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(CC1CCCN(C1)C)C
• InChI: InChI=1S/C18H30N2O3/c1-19-10-6-7-14(11-19)12-20(2)13-15-8-9-16(21-3)18(23-5)17(15)22-4/h8-9,14H,6-7,10-13H2,1-5H3
• InChIKey: HNGUQNMFPRUZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methylpiperidin-3-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl[(1-methylpiperidin-3-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-(1-methyl-3-piperidinyl)-N-(2,3,4-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8602002
• LogD (pH = 7.4): -0.34577388
• Log P: 1.9705924
• 摩尔折射率: 94.1606 cm^3
• 极化性: 36.778793 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -0.23
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4