[3-(prop-2-en-1-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 714746
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C(=O)(N1CC(CC=C)(CO)CCC1)c1cc2c(nc1)CCCC2
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H26N2O2/c1-2-8-19(14-22)9-5-10-21(13-19)18(23)16-11-15-6-3-4-7-17(15)20-12-16/h2,11-12,22H,1,3-10,13-14H2
• InChIKey: WRIHBWDFAMHTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(prop-2-en-1-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(prop-2-en-1-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]methanol
• 别名: [3-allyl-1-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2346756
• LogD (pH = 7.4): 2.2768862
• Log P: 2.277454
• 摩尔折射率: 91.8638 cm^3
• 极化性: 34.967598 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4