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

• ChemBase编号: 650408
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(CN(CC2CN(CCc3c(OC)cccc3)CCC2)C)c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H36N2O3/c1-26(20-23-10-4-6-12-25(23)30-17-16-28)18-21-8-7-14-27(19-21)15-13-22-9-3-5-11-24(22)29-2/h3-6,9-12,21,28H,7-8,13-20H2,1-2H3
• InChIKey: QQABBQIJPJJSTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6824234
• LogD (pH = 7.4): 1.0434532
• Log P: 3.4512959
• 摩尔折射率: 123.3573 cm^3
• 极化性: 48.095627 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: -2.86
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10