N-{2-cyclobutyl-1-methyl-7-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 837157
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: n1(c(nc2c1c(C(=O)N1C(c3n(ccn3)C)CCCC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCCC1c1nccn1C)C)C1CCC1
• InChI: InChI=1S/C25H32N6O3/c1-29-12-10-26-24(29)20-9-4-5-11-31(20)25(33)18-13-17(27-21(32)15-34-3)14-19-22(18)30(2)23(28-19)16-7-6-8-16/h10,12-14,16,20H,4-9,11,15H2,1-3H3,(H,27,32)
• InChIKey: PQLQJRSBHCXCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-1-methyl-7-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{2-cyclobutyl-1-methyl-7-[2-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-(2-cyclobutyl-1-methyl-7-{[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.37362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5173793
• LogD (pH = 7.4): 2.1404781
• Log P: 2.157359
• 摩尔折射率: 130.1727 cm^3
• 极化性: 49.868465 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.99
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5