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

• ChemBase编号: 417252
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cc3nc([nH]c3cc2)C)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H25N5O/c1-13(2)25-10-8-21-19(25)16-5-4-9-24(12-16)20(26)15-6-7-17-18(11-15)23-14(3)22-17/h6-8,10-11,13,16H,4-5,9,12H2,1-3H3,(H,22,23)
• InChIKey: FWMOSKWPEBTMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 5-{[3-(1-isopropyl-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): 1.1707104
• LogD (pH = 7.4): 2.0752592
• Log P: 2.1078246
• 摩尔折射率: 101.3828 cm^3
• 极化性: 39.57175 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3