5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 628357
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3nc([nH]c3cc2)C)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N5O/c1-14-23-18-5-4-17(12-19(18)24-14)21(27)25-9-6-16(7-10-25)20-22-8-11-26(20)13-15-2-3-15/h4-5,8,11-12,15-16H,2-3,6-7,9-10,13H2,1H3,(H,23,24)
• InChIKey: VPNQBRCLVUWLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 5-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.204132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99652463
• LogD (pH = 7.4): 1.9234338
• Log P: 1.9591113
• 摩尔折射率: 104.3114 cm^3
• 极化性: 40.68394 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: 0.83
• LOG S: -2.56
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4