7-acetamido-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 359644
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCC3CN(C(C)C)CCC3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C26H34N6O2/c1-18(2)31-11-6-7-20(16-31)15-28-26(34)21-13-23-25(24(14-21)30-19(3)33)32(17-29-23)12-9-22-8-4-5-10-27-22/h4-5,8,10,13-14,17-18,20H,6-7,9,11-12,15-16H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: FTMKNCRJBOHEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-[(1-isopropylpiperidin-3-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-[(1-isopropyl-3-piperidinyl)methyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.444283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7672365
• LogD (pH = 7.4): -0.1085721
• Log P: 1.9228387
• 摩尔折射率: 134.6739 cm^3
• 极化性: 51.956223 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.11
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7