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

• ChemBase编号: 404495
• 分子式: C22H29ClN2O
• 平均质量: 372.93146
• 单一同位素质量: 372.19684124
• SMILES: N1(CCc2ccc(Cl)cc2)CCC(CN(Cc2ccc(cc2)O)C)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)O)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O/c1-24(16-19-4-8-22(26)9-5-19)17-20-11-14-25(15-12-20)13-10-18-2-6-21(23)7-3-18/h2-9,20,26H,10-17H2,1H3
• InChIKey: IEBUKJGENRXNCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.251542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8114864
• LogD (pH = 7.4): 0.9748585
• Log P: 3.7853246
• 摩尔折射率: 111.0231 cm^3
• 极化性: 43.061058 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: -3.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7