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

• ChemBase编号: 725077
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2ccc(cc2)OCCO)C)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H36N2O3/c1-26(19-22-5-9-25(10-6-22)30-18-17-28)20-23-12-15-27(16-13-23)14-11-21-3-7-24(29-2)8-4-21/h3-10,23,28H,11-20H2,1-2H3
• InChIKey: JDHYFTMYUNSQAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.139494
• LogD (pH = 7.4): -0.40336683
• Log P: 3.4097393
• 摩尔折射率: 123.4561 cm^3
• 极化性: 48.093834 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: -3.06
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10