1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 685242
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C18H23N5O2/c24-17(8-7-16-21-13-3-1-2-4-14(13)22-16)23-10-9-19-11-15(23)18(25)20-12-5-6-12/h1-4,12,15,19H,5-11H2,(H,20,25)(H,21,22)
• InChIKey: CNOOCMKODPUQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.824067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.922366
• LogD (pH = 7.4): -0.2865271
• Log P: -0.11584978
• 摩尔折射率: 92.4335 cm^3
• 极化性: 37.384735 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: 0.49
• LOG S: -2.11
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5