N-{2-benzyl-7-[4-hydroxy-4-(pyridin-2-yl)piperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}propanamide

• ChemBase编号: 527700
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(CC1)(O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-3-26(35)31-21-18-22(27-23(19-21)32-25(33(27)2)17-20-9-5-4-6-10-20)28(36)34-15-12-29(37,13-16-34)24-11-7-8-14-30-24/h4-11,14,18-19,37H,3,12-13,15-17H2,1-2H3,(H,31,35)
• InChIKey: SXIUPPOWXWBGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-benzyl-7-[4-hydroxy-4-(pyridin-2-yl)piperidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}propanamide
• IUPAC传统名: N-{2-benzyl-7-[4-hydroxy-4-(pyridin-2-yl)piperidine-1-carbonyl]-1-methyl-1,3-benzodiazol-5-yl}propanamide
• 别名: N-(2-benzyl-7-{[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]carbonyl}-1-methyl-1H-benzimidazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.106081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6663787
• LogD (pH = 7.4): 2.8092673
• Log P: 2.8113027
• 摩尔折射率: 143.0871 cm^3
• 极化性: 55.108612 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -7.05
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5