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

• ChemBase编号: 730600
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-3-7-20(14-25)8-5-10-24(13-20)19(26)17-12-22-18(23-15(17)2)16-6-4-9-21-11-16/h4,6,9,11-12,25H,3,5,7-8,10,13-14H2,1-2H3
• InChIKey: JHHNFWZPRJXRKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7957653
• LogD (pH = 7.4): 1.80397
• Log P: 1.8040758
• 摩尔折射率: 111.4282 cm^3
• 极化性: 38.98542 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.9
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5