{1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 643971
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-3-8-20(15-25)9-7-12-24(14-20)18(26)17-13-21-19(22-16(17)2)23-10-5-4-6-11-23/h13,25H,3-12,14-15H2,1-2H3
• InChIKey: DPIOVJRIXIGHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.070454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3171723
• LogD (pH = 7.4): 2.3179896
• Log P: 2.318
• 摩尔折射率: 104.6906 cm^3
• 极化性: 39.230545 Å^3

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.12