N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 838492
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)c1c(ncnc1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cncnc1C
• InChI: InChI=1S/C22H28N4O3/c1-16-20(13-23-15-25-16)22(28)26-10-4-6-17(14-26)8-9-21(27)24-12-18-5-3-7-19(11-18)29-2/h3,5,7,11,13,15,17H,4,6,8-10,12,14H2,1-2H3,(H,24,27)
• InChIKey: YTIVYGCXSSVAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.0372925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2468455
• LogD (pH = 7.4): 1.2468675
• Log P: 1.2468679
• 摩尔折射率: 111.4613 cm^3
• 极化性: 42.31412 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 0.45
• LOG S: -2.48
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7