4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 445294
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(Cn3nnnc3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N7O/c29-21(19-5-3-17(4-6-19)14-28-15-23-24-25-28)26-10-7-18(8-11-26)20-22-9-12-27(20)13-16-1-2-16/h3-6,9,12,15-16,18H,1-2,7-8,10-11,13-14H2
• InChIKey: NGYCCONTUYZHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97337514
• LogD (pH = 7.4): 1.62321
• Log P: 1.6537274
• 摩尔折射率: 123.0494 cm^3
• 极化性: 41.04095 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.58
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6