1-(2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 537752
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)n2C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H26N6O3/c1-22-14-6-5-13(10-15(14)23(2)18(22)27)21-17(26)20-7-9-24-8-3-4-12(11-24)16(19)25/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H2,19,25)(H2,20,21,26)
• InChIKey: XUFFFYUCHQNTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.394219
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.960368
• LogD (pH = 7.4): -1.1923212
• Log P: -0.19603094
• 摩尔折射率: 102.7322 cm^3
• 极化性: 38.405434 Å^3
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.4
• 极化表面积: 114.39 Å^2
• 可自由旋转的化学键: 5