N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 610351
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2c(CNC(=O)CCc3cnccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C19H24N4O2/c24-17-6-3-11-23(14-17)19-16(5-2-10-21-19)13-22-18(25)8-7-15-4-1-9-20-12-15/h1-2,4-5,9-10,12,17,24H,3,6-8,11,13-14H2,(H,22,25)
• InChIKey: OEGUVKNIFSYZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.712249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46763888
• LogD (pH = 7.4): 1.2150444
• Log P: 1.2393883
• 摩尔折射率: 97.2299 cm^3
• 极化性: 36.934486 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -3.7
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6