2-(3-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 658389
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CCc2c(OC)cccc2)CCC(CN(Cc2cc(OCCO)ccc2)C)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H36N2O3/c1-26(20-22-6-5-8-24(18-22)30-17-16-28)19-21-10-13-27(14-11-21)15-12-23-7-3-4-9-25(23)29-2/h3-9,18,21,28H,10-17,19-20H2,1-2H3
• InChIKey: DNZJCNUBIQZIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(3-{[({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0101907
• LogD (pH = 7.4): -0.11765276
• Log P: 3.4097393
• 摩尔折射率: 123.4561 cm^3
• 极化性: 48.095413 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: 3.71
• LOG S: -3.21
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10