{1-[(2-ethoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 769967
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N1(Cc2c(OCC)cccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccccc1OCC
• InChI: InChI=1S/C18H29NO3/c1-3-22-17-8-5-4-7-16(17)13-19-11-6-9-18(14-19,15-20)10-12-21-2/h4-5,7-8,20H,3,6,9-15H2,1-2H3
• InChIKey: FUMCULQJEMWVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-ethoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-(2-ethoxybenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6917264
• LogD (pH = 7.4): 1.0758392
• Log P: 2.0773644
• 摩尔折射率: 89.8798 cm^3
• 极化性: 35.20915 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.17
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8