1-methyl-2-(morpholin-4-yl)-N-(2-oxopiperidin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 379009
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1C(=O)NCCC1)c2)N1CCOCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-22-15-5-4-12(16(24)20-13-3-2-6-19-17(13)25)11-14(15)21-18(22)23-7-9-26-10-8-23/h4-5,11,13H,2-3,6-10H2,1H3,(H,19,25)(H,20,24)
• InChIKey: KIPUMJIRRHPAAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.636275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48891833
• LogD (pH = 7.4): 0.64138573
• Log P: 0.6437603
• 摩尔折射率: 96.9065 cm^3
• 极化性: 37.41027 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.06
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3