5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 391046
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc3nc([nH]c3cc2)C)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N5O/c1-14-23-18-7-6-16(11-19(18)24-14)21(27)26-9-2-3-17(13-26)20-22-8-10-25(20)12-15-4-5-15/h6-8,10-11,15,17H,2-5,9,12-13H2,1H3,(H,23,24)
• InChIKey: NXLKLGNMNKCFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1663474
• LogD (pH = 7.4): 2.0810804
• Log P: 2.1150188
• 摩尔折射率: 104.1574 cm^3
• 极化性: 40.683846 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4