3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 675200
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H25N7/c1-2-9-18(10-3-1)27-20(22-23-24-27)26-12-5-8-17(15-26)19-21-11-13-25(19)14-16-6-4-7-16/h1-3,9-11,13,16-17H,4-8,12,14-15H2
• InChIKey: LCEJQXKVGWFCOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.75428
• LogD (pH = 7.4): 3.5705287
• Log P: 3.6819904
• 摩尔折射率: 107.3722 cm^3
• 极化性: 39.996574 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5