4-[(dimethylamino)methyl]-1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-4-ol

• ChemBase编号: 693763
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N(c1ccc(CN2CCC(CC2)(CN(C)C)O)cc1)(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C22H31N3O/c1-23(2)18-22(26)13-15-25(16-14-22)17-19-9-11-21(12-10-19)24(3)20-7-5-4-6-8-20/h4-12,26H,13-18H2,1-3H3
• InChIKey: FGVPWIVUSGKVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{4-[methyl(phenyl)amino]benzyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.3313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2074792
• LogD (pH = 7.4): -0.1414734
• Log P: 2.8387172
• 摩尔折射率: 109.6166 cm^3
• 极化性: 42.461178 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.09
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6