N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 844707
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C22H31N5O4/c1-24-18-5-3-16(13-19(18)25(2)22(24)30)14-23-21(29)17-4-6-20(28)27(15-17)8-7-26-9-11-31-12-10-26/h3,5,13,17H,4,6-12,14-15H2,1-2H3,(H,23,29)
• InChIKey: DLJNNEOTSIOAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.305646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2090547
• LogD (pH = 7.4): -0.36384746
• Log P: -0.3291996
• 摩尔折射率: 116.4352 cm^3
• 极化性: 44.60215 Å^3
• 极化表面积: 85.43 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.92
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6