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

• ChemBase编号: 344976
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: CC(CN1CCC(C1)C1CCN(CC1)c1nnnn1c1ccccc1)(C)C
• InChI: InChI=1S/C21H32N6/c1-21(2,3)16-25-12-9-18(15-25)17-10-13-26(14-11-17)20-22-23-24-27(20)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3
• InChIKey: XKDJTMFJNSFUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-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): 0.6796126
• LogD (pH = 7.4): 1.1318612
• Log P: 4.1707296
• 摩尔折射率: 112.7242 cm^3
• 极化性: 42.650635 Å^3
• 极化表面积: 50.08 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: 3.64
• LOG S: -3.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5