4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 351025
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N7O/c1-15-23-24-25-28(15)19-4-2-3-18(13-19)21(29)26-10-7-17(8-11-26)20-22-9-12-27(20)14-16-5-6-16/h2-4,9,12-13,16-17H,5-8,10-11,14H2,1H3
• InChIKey: QSFFDUPELGJEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0299251
• LogD (pH = 7.4): 1.67976
• Log P: 1.7102776
• 摩尔折射率: 112.3358 cm^3
• 极化性: 41.704494 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.62
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5