1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one

• ChemBase编号: 388472
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2nc(n[nH]2)Cl)CCC1
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19ClN6O/c18-17-21-14(22-23-17)7-8-15(25)24-9-3-4-11(10-24)16-19-12-5-1-2-6-13(12)20-16/h1-2,5-6,11H,3-4,7-10H2,(H,19,20)(H,21,22,23)
• InChIKey: SBRCMBQMMZYZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(5-chloro-2H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-{1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.375721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.723586
• LogD (pH = 7.4): 1.8769325
• Log P: 1.9227301
• 摩尔折射率: 96.3611 cm^3
• 极化性: 37.39457 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.69
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4