N-[(3-methoxyphenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 410009
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H28N4O3/c1-15-11-19(24-23-15)21(27)25-10-4-6-16(14-25)8-9-20(26)22-13-17-5-3-7-18(12-17)28-2/h3,5,7,11-12,16H,4,6,8-10,13-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: XUZIWIXQMPDPJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.904191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9285966
• LogD (pH = 7.4): 1.928471
• Log P: 1.9286038
• 摩尔折射率: 108.6706 cm^3
• 极化性: 40.91979 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: 1.5
• LOG S: -5.19
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6