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

• ChemBase编号: 428141
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(C2CCCC2)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H26N6O/c26-19(15-4-3-11-25(13-15)16-5-1-2-6-16)21-12-17-22-18(24-23-17)14-7-9-20-10-8-14/h7-10,15-16H,1-6,11-13H2,(H,21,26)(H,22,23,24)
• InChIKey: SLYHQXAQCHOHFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6398835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7319837
• LogD (pH = 7.4): -0.5892845
• Log P: -0.15293834
• 摩尔折射率: 111.4034 cm^3
• 极化性: 39.00733 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.03
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5