1-cyclopentyl-6-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 763835
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(n[nH]c1CCNC(=O)C1CN(C(=O)CC1)C1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H26N6O2/c27-18-8-7-15(13-26(18)16-5-1-2-6-16)20(28)22-11-9-17-23-19(25-24-17)14-4-3-10-21-12-14/h3-4,10,12,15-16H,1-2,5-9,11,13H2,(H,22,28)(H,23,24,25)
• InChIKey: PACJAVKBXOTLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.985356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0830301
• LogD (pH = 7.4): 0.993987
• Log P: 1.0912199
• 摩尔折射率: 115.7283 cm^3
• 极化性: 40.54894 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.66
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6