N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 731266
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCC(C1)c1ccncn1)OC
• InChI: InChI=1S/C19H23N5O3/c1-20-18(25)13-5-6-17(27-2)16(10-13)23-19(26)24-9-3-4-14(11-24)15-7-8-21-12-22-15/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H,20,25)(H,23,26)
• InChIKey: WQEANKVQEWFXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87485
• LogD (pH = 7.4): 0.87485635
• Log P: 0.87487733
• 摩尔折射率: 102.7274 cm^3
• 极化性: 38.013073 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.25
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4