2-(cyclohex-1-en-1-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 478991
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(c2c(CNC(=O)CC3=CCCCC3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H27N3O2/c23-17-9-5-11-22(14-17)19-16(8-4-10-20-19)13-21-18(24)12-15-6-2-1-3-7-15/h4,6,8,10,17,23H,1-3,5,7,9,11-14H2,(H,21,24)
• InChIKey: JFYLJADUKCDRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3948395
• LogD (pH = 7.4): 2.0516548
• Log P: 2.0746765
• 摩尔折射率: 96.6912 cm^3
• 极化性: 36.475414 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.38
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5