4-[1-(pyrrolidin-1-yl)ethyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine

• ChemBase编号: 437190
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(C(=O)N2CCC(C(N3CCCC3)C)CC2)ncn[nH]1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C14H23N5O/c1-11(18-6-2-3-7-18)12-4-8-19(9-5-12)14(20)13-15-10-16-17-13/h10-12H,2-9H2,1H3,(H,15,16,17)
• InChIKey: AICDGTYSTZZOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• 别名: 4-(1-pyrrolidin-1-ylethyl)-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.165626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1247842
• LogD (pH = 7.4): -1.4580889
• Log P: -1.4388522
• 摩尔折射率: 79.4974 cm^3
• 极化性: 29.444927 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.61
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3