N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 573874
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H22N4O2/c25-19(15-4-1-3-14(10-15)16-5-2-8-21-12-16)22-11-13-6-7-17-18(9-13)24-20(26)23-17/h1,3-4,6-7,9-10,16,21H,2,5,8,11-12H2,(H,22,25)(H2,23,24,26)
• InChIKey: AFOLVPWCPITKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.703434
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.0889192
• LogD (pH = 7.4): -0.34654546
• Log P: 2.1272175
• 摩尔折射率: 103.9265 cm^3
• 极化性: 37.949203 Å^3
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.03
• LOG S: -3.49
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 4