2-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 696217
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(CCO)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1OC)CCO
• InChI: InChI=1S/C19H32N2O3/c1-23-14-12-21(11-13-22)15-17-7-9-20(10-8-17)16-18-5-3-4-6-19(18)24-2/h3-6,17,22H,7-16H2,1-2H3
• InChIKey: OSIBBIZXWSUQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]ethanol
• 别名: 2-[{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5575895
• LogD (pH = 7.4): -1.4980103
• Log P: 1.5073006
• 摩尔折射率: 98.6688 cm^3
• 极化性: 38.578354 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -0.59
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8