N-[(3-methoxyphenyl)methyl]-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 564441
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)c1c[nH]nc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H26N4O3/c1-27-18-6-2-4-16(10-18)11-21-19(25)8-7-15-5-3-9-24(14-15)20(26)17-12-22-23-13-17/h2,4,6,10,12-13,15H,3,5,7-9,11,14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: YTUJPYFHLIJCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.972829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3431585
• LogD (pH = 7.4): 1.3420407
• Log P: 1.3431921
• 摩尔折射率: 103.8929 cm^3
• 极化性: 39.156048 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7