N-[(3-methoxyphenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 541040
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(Cc2cncnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C21H28N4O2/c1-27-20-6-2-4-18(10-20)13-24-21(26)8-7-17-5-3-9-25(14-17)15-19-11-22-16-23-12-19/h2,4,6,10-12,16-17H,3,5,7-9,13-15H2,1H3,(H,24,26)
• InChIKey: UUKDQMKHPAQPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.32495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6724621
• LogD (pH = 7.4): 1.0871683
• Log P: 1.7589021
• 摩尔折射率: 106.5407 cm^3
• 极化性: 41.065323 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 0.77
• LOG S: -2.54
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8