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

• ChemBase编号: 788056
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: n1(c2c(C(=O)N3C(c4cnccc4)CCCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCCC1c1cccnc1)Cc1ccccc1)C)C
• InChI: InChI=1S/C30H33N5O2/c1-20(2)29(36)33-24-16-25(30(37)34-15-8-7-13-27(34)23-12-9-14-31-18-23)28-26(17-24)32-21(3)35(28)19-22-10-5-4-6-11-22/h4-6,9-12,14,16-18,20,27H,7-8,13,15,19H2,1-3H3,(H,33,36)
• InChIKey: SKZRIRDLDGNUCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2460384
• LogD (pH = 7.4): 4.522407
• Log P: 4.526877
• 摩尔折射率: 146.1226 cm^3
• 极化性: 56.346188 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -7.22
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5