2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 650343
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c([nH]c2c1cc(C(=O)NCCCN1CC(=O)NCC1)cc2)C
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H21N5O2/c1-11-19-13-4-3-12(9-14(13)20-11)16(23)18-5-2-7-21-8-6-17-15(22)10-21/h3-4,9H,2,5-8,10H2,1H3,(H,17,22)(H,18,23)(H,19,20)
• InChIKey: CVPIWNXYHCJQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.203761
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8373983
• LogD (pH = 7.4): -0.77577907
• Log P: -0.7413188
• 摩尔折射率: 87.1033 cm^3
• 极化性: 34.13832 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.27
• LOG S: -1.73
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5