N-[(3-methoxyphenyl)methyl]-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 670670
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)ncn[nH]1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-27-16-6-2-4-15(10-16)11-20-17(25)8-7-14-5-3-9-24(12-14)19(26)18-21-13-22-23-18/h2,4,6,10,13-14H,3,5,7-9,11-12H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: QRVXUHVXTFWZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 6.1654058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9515468
• LogD (pH = 7.4): -0.07280073
• Log P: 1.0342174
• 摩尔折射率: 102.5442 cm^3
• 极化性: 38.304993 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.22
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7