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

• ChemBase编号: 347735
• 分子式: C22H29ClN2O
• 平均质量: 372.93146
• 单一同位素质量: 372.19684124
• SMILES: c1(CN(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)c(O)cccc1
• Canonical SMILES: CN(Cc1ccccc1O)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O/c1-24(17-20-6-2-3-7-22(20)26)15-19-5-4-13-25(16-19)14-12-18-8-10-21(23)11-9-18/h2-3,6-11,19,26H,4-5,12-17H2,1H3
• InChIKey: BAZWCZPZUVYXBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.538231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9683081
• LogD (pH = 7.4): 1.8903937
• Log P: 3.3774173
• 摩尔折射率: 110.9243 cm^3
• 极化性: 43.061306 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.74
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7