3-[(dimethylamino)methyl]-1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 363416
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(CC(CN(C)C)(O)CCC1)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc(cc1)N(c1ccccc1)C)C
• InChI: InChI=1S/C22H31N3O/c1-23(2)17-22(26)14-7-15-25(18-22)16-19-10-12-21(13-11-19)24(3)20-8-5-4-6-9-20/h4-6,8-13,26H,7,14-18H2,1-3H3
• InChIKey: PTRFILHXCBMDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{4-[methyl(phenyl)amino]benzyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.784128
• LogD (pH = 7.4): 0.90573645
• Log P: 3.2961202
• 摩尔折射率: 109.3958 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: 3.13
• LOG S: -3.44
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6