N-(2,3-dihydro-1H-inden-4-yl)-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 619155
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)Nc2c3c(ccc2)CCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)Nc1cccc2c1CCC2
• InChI: InChI=1S/C22H24N4O2/c27-21(23-18-9-4-6-15-5-3-7-17(15)18)25-13-11-16(12-14-25)26-20-10-2-1-8-19(20)24-22(26)28/h1-2,4,6,8-10,16H,3,5,7,11-14H2,(H,23,27)(H,24,28)
• InChIKey: GILMFGCTCRMPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.804689
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3594937
• LogD (pH = 7.4): 3.359492
• Log P: 3.3594937
• 摩尔折射率: 110.846 cm^3
• 极化性: 40.648026 Å^3
• 极化表面积: 64.68 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: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.64
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 2