3-[(dimethylamino)methyl]-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 402533
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CC(Cn1c(CN2CCCC(C2)(O)CN(C)C)nc2c1cccc2)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)12-24-18-9-6-5-8-17(18)21-19(24)13-23-11-7-10-20(25,15-23)14-22(3)4/h5-6,8-9,16,25H,7,10-15H2,1-4H3
• InChIKey: WMKGMTRASQWFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4820322
• LogD (pH = 7.4): 0.4492211
• Log P: 2.4599223
• 摩尔折射率: 102.8913 cm^3
• 极化性: 41.486546 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.66
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6