N-(3-hydroxypropyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 549732
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C19H31N5O2/c1-14-22-17(15-5-8-20-9-6-15)12-18(23-14)24-10-2-4-16(13-24)19(26)21-7-3-11-25/h12,15-16,20,25H,2-11,13H2,1H3,(H,21,26)
• InChIKey: DREMAJOEQDMARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.256168
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8113968
• LogD (pH = 7.4): -1.8684269
• Log P: 0.62918496
• 摩尔折射率: 103.2164 cm^3
• 极化性: 39.051277 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.68
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6