4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 786490
• 分子式: C21H29FN6O
• 平均质量: 400.4929632
• 单一同位素质量: 400.2386878
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(C(=O)Nc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C)Nc1ccccc1F
• InChI: InChI=1S/C21H29FN6O/c1-21(2)10-5-11-27(21)14-16-15-28(25-24-16)17-8-12-26(13-9-17)20(29)23-19-7-4-3-6-18(19)22/h3-4,6-7,15,17H,5,8-14H2,1-2H3,(H,23,29)
• InChIKey: BPTGMFAFVUPPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.428383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15355465
• LogD (pH = 7.4): 1.8888099
• Log P: 2.4501493
• 摩尔折射率: 123.0074 cm^3
• 极化性: 41.873207 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.4
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4