4-chloro-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 386032
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: c1(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)c(ccc(c1)Cl)O
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cc(Cl)ccc1O)C
• InChI: InChI=1S/C23H31ClN2O2/c1-25(17-20-14-21(24)7-10-23(20)27)15-19-4-3-12-26(16-19)13-11-18-5-8-22(28-2)9-6-18/h5-10,14,19,27H,3-4,11-13,15-17H2,1-2H3
• InChIKey: SZSIGUSJAAIMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 4-chloro-2-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.435067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92522186
• LogD (pH = 7.4): 2.1211598
• Log P: 3.18803
• 摩尔折射率: 117.3875 cm^3
• 极化性: 45.562824 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -3.6
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7