2-ethoxy-6-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenol

• ChemBase编号: 335860
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: c1(c(c(OCC)ccc1)O)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCOc1cccc(c1O)CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C26H38N2O3/c1-4-27(20-23-11-7-13-25(26(23)29)31-5-2)18-22-10-8-15-28(19-22)16-14-21-9-6-12-24(17-21)30-3/h6-7,9,11-13,17,22,29H,4-5,8,10,14-16,18-20H2,1-3H3
• InChIKey: ZRWDGOQXUOJAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenol
• 别名: 2-ethoxy-6-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.48972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.036747
• LogD (pH = 7.4): 1.8276348
• Log P: 3.2679956
• 摩尔折射率: 128.5431 cm^3
• 极化性: 49.92511 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -3.34
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7