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

• ChemBase编号: 574181
• 分子式: C24H33ClN2O2
• 平均质量: 416.98402
• 单一同位素质量: 416.22305599
• SMILES: N1(CC(CN(Cc2ccc(cc2)OCCO)C)CCC1)CCc1ccc(Cl)cc1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H33ClN2O2/c1-26(17-21-6-10-24(11-7-21)29-16-15-28)18-22-3-2-13-27(19-22)14-12-20-4-8-23(25)9-5-20/h4-11,22,28H,2-3,12-19H2,1H3
• InChIKey: IXDXDXQWJKJMMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4020151
• LogD (pH = 7.4): 1.2381703
• Log P: 4.2130117
• 摩尔折射率: 121.6989 cm^3
• 极化性: 47.424835 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: -3.97
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10