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

• ChemBase编号: 347925
• 分子式: C24H33ClN2O2
• 平均质量: 416.98402
• 单一同位素质量: 416.22305599
• SMILES: c1(CN(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H33ClN2O2/c1-26(19-22-6-2-3-7-24(22)29-16-15-28)17-21-5-4-13-27(18-21)14-12-20-8-10-23(25)11-9-20/h2-3,6-11,21,28H,4-5,12-19H2,1H3
• InChIKey: MSZGFHZFGMOLRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95661086
• LogD (pH = 7.4): 1.6599965
• Log P: 4.2130117
• 摩尔折射率: 121.6989 cm^3
• 极化性: 47.42508 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.6
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10