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

• ChemBase编号: 848541
• 分子式: C22H29ClN2O
• 平均质量: 372.93146
• 单一同位素质量: 372.19684124
• SMILES: N1(CC(CN(Cc2cc(O)ccc2)C)CCC1)CCc1ccc(Cl)cc1
• Canonical SMILES: CN(Cc1cccc(c1)O)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O/c1-24(15-19-4-2-6-22(26)14-19)16-20-5-3-12-25(17-20)13-11-18-7-9-21(23)10-8-18/h2,4,6-10,14,20,26H,3,5,11-13,15-17H2,1H3
• InChIKey: MEFQWDWGYSLLQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.160869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5871325
• LogD (pH = 7.4): 2.1052694
• Log P: 3.8578846
• 摩尔折射率: 110.9243 cm^3
• 极化性: 43.061092 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: 4.63
• LOG S: -3.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7