N-(1-methyl-1H-1,3-benzodiazol-6-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 401600
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C(=O)Nc2cc3n(cnc3cc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C18H25N5O/c1-13-5-3-4-8-23(13)15-10-22(11-15)18(24)20-14-6-7-16-17(9-14)21(2)12-19-16/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: REWXVQDWBLSDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,3-benzodiazol-6-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,3-benzodiazol-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(1-methyl-1H-benzimidazol-6-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.93981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78136164
• LogD (pH = 7.4): 1.2978158
• Log P: 2.008525
• 摩尔折射率: 95.4794 cm^3
• 极化性: 37.22351 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.82
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2