(5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 495595
• 分子式: C25H35ClN2O2
• 平均质量: 431.0106
• 单一同位素质量: 430.23870605
• SMILES: c1(c(ccc(c1)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C25H35ClN2O2/c1-3-30-25-11-8-21(15-23(25)19-29)16-27(2)17-22-5-4-13-28(18-22)14-12-20-6-9-24(26)10-7-20/h6-11,15,22,29H,3-5,12-14,16-19H2,1-2H3
• InChIKey: VMEDEOJSWKIIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-ethoxyphenyl)methanol
• 别名: (5-{[({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0681751
• LogD (pH = 7.4): 1.586213
• Log P: 4.4925723
• 摩尔折射率: 126.9711 cm^3
• 极化性: 49.26236 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: 4.7
• LOG S: -4.38
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8