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

• ChemBase编号: 495687
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: c1ccc(cc1)n1nnnc1N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H23N7/c1-2-6-17(7-3-1)26-19(21-22-23-26)25-11-4-5-16(14-25)18-20-10-12-24(18)13-15-8-9-15/h1-3,6-7,10,12,15-16H,4-5,8-9,11,13-14H2
• InChIKey: JFCNXCQVVYAAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-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): 2.3097112
• LogD (pH = 7.4): 3.12596
• Log P: 3.2374218
• 摩尔折射率: 102.7712 cm^3
• 极化性: 38.155365 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: 2.04
• LOG S: -3.49
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5