4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 831380
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H23N5O/c1-12-10-19-15(20-12)17(23)21-7-4-14(5-8-21)16-18-6-9-22(16)11-13-2-3-13/h6,9-10,13-14H,2-5,7-8,11H2,1H3,(H,19,20)
• InChIKey: VZDBZQQBKSYYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.243321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25807312
• LogD (pH = 7.4): 0.9096332
• Log P: 0.94023347
• 摩尔折射率: 87.9837 cm^3
• 极化性: 33.21026 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: 0.59
• LOG S: -1.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4