1-methyl-2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 824332
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5O/c1-22-11-9-20-19(22)18(25)14-6-5-10-24(12-14)13-17-21-15-7-3-4-8-16(15)23(17)2/h3-4,7-9,11,14H,5-6,10,12-13H2,1-2H3
• InChIKey: WHTAHWRVWLUOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-1,3-benzodiazole
• 别名: {1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.792852
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6424392
• LogD (pH = 7.4): 1.8664608
• Log P: 1.9637513
• 摩尔折射率: 97.1086 cm^3
• 极化性: 38.330894 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.69
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4