N-[2-(2-methoxyphenyl)-1-methyl-5-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase编号: 565724
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: c1(n(c2c(n1)cc(C(=O)N1C(c3n(ccn3)C)CCCC1)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)N1CCCCC1c1nccn1C
• InChI: InChI=1S/C27H30N6O3/c1-17(34)29-20-15-18(27(35)33-13-8-7-10-22(33)26-28-12-14-31(26)2)16-21-24(20)32(3)25(30-21)19-9-5-6-11-23(19)36-4/h5-6,9,11-12,14-16,22H,7-8,10,13H2,1-4H3,(H,29,34)
• InChIKey: PDFVSTPOKFVBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)-1-methyl-5-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)-3-methyl-6-[2-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1,3-benzodiazol-4-yl]acetamide
• 别名: N-(2-(2-methoxyphenyl)-1-methyl-5-{[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-benzimidazol-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.461254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3308458
• LogD (pH = 7.4): 2.8360806
• Log P: 2.8511498
• 摩尔折射率: 148.8432 cm^3
• 极化性: 53.554565 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.6
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4