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

• ChemBase编号: 378990
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H30N4O4/c1-15-11-19(25-24-15)22(28)26-10-4-5-16(14-26)6-9-21(27)23-13-17-7-8-18(29-2)12-20(17)30-3/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: AWDXNIVVWKVCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.904183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7709254
• LogD (pH = 7.4): 1.7707998
• Log P: 1.7709324
• 摩尔折射率: 115.1338 cm^3
• 极化性: 43.454067 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -5.15
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6