3-(1-methylpiperidin-2-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

• ChemBase编号: 597552
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(n[nH]c1CNC(=O)CCC1N(C)CCCC1)c1ccncc1
• Canonical SMILES: O=C(NCc1[nH]nc(n1)c1ccncc1)CCC1CCCCN1C
• InChI: InChI=1S/C17H24N6O/c1-23-11-3-2-4-14(23)5-6-16(24)19-12-15-20-17(22-21-15)13-7-9-18-10-8-13/h7-10,14H,2-6,11-12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: YGAGUZDTUSNTFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7566633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2928019
• LogD (pH = 7.4): -0.95939225
• Log P: -0.4622652
• 摩尔折射率: 104.1135 cm^3
• 极化性: 36.052895 Å^3
• 极化表面积: 86.8 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: 0.68
• LOG S: -2.18
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6