(3-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 681020
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(CN2CC(CO)(CCC2)CCC)cn1)c1ncccc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-2-7-19(15-24)8-5-10-23(14-19)13-16-11-21-18(22-12-16)17-6-3-4-9-20-17/h3-4,6,9,11-12,24H,2,5,7-8,10,13-15H2,1H3
• InChIKey: VVVCUDHGNOAFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol
• 别名: {3-propyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10393382
• LogD (pH = 7.4): 1.6866821
• Log P: 2.6735957
• 摩尔折射率: 106.1356 cm^3
• 极化性: 37.76816 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 2.16
• LOG S: -2.42
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6