1-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 623642
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCN1CC(CCC1)C)c2)N1CCOCC1
• Canonical SMILES: CC1CCCN(C1)CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C21H31N5O2/c1-16-4-3-8-25(15-16)9-7-22-20(27)17-5-6-19-18(14-17)23-21(24(19)2)26-10-12-28-13-11-26/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,22,27)
• InChIKey: MXCODRSUJREQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[2-(3-methyl-1-piperidinyl)ethyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.656788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6198693
• LogD (pH = 7.4): 1.2686266
• Log P: 2.3652732
• 摩尔折射率: 111.4494 cm^3
• 极化性: 43.23129 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.43
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5