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

• ChemBase编号: 665822
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2cc(c(cc2)O)Cl)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C23H31ClN2O2/c1-25(17-20-5-8-23(27)22(24)15-20)16-19-10-13-26(14-11-19)12-9-18-3-6-21(28-2)7-4-18/h3-8,15,19,27H,9-14,16-17H2,1-2H3
• InChIKey: VQBFZFUDSQTSFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5054345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6402305
• LogD (pH = 7.4): 1.4519695
• Log P: 3.009597
• 摩尔折射率: 117.4863 cm^3
• 极化性: 45.589336 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: 4.68
• LOG S: -3.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7