ethyl(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 675871
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(CCOC)CC)CC1
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1OC)CC
• InChI: InChI=1S/C19H32N2O2/c1-4-20(13-14-22-2)15-17-9-11-21(12-10-17)16-18-7-5-6-8-19(18)23-3/h5-8,17H,4,9-16H2,1-3H3
• InChIKey: GVVLAJZDQRZSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: ethyl(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: N-ethyl-2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8837764
• LogD (pH = 7.4): -1.2119956
• Log P: 2.5542107
• 摩尔折射率: 97.1251 cm^3
• 极化性: 37.973904 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -0.98
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6