N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-cyclopentylpropanamide

• ChemBase编号: 687126
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(CC(=CCC1)CNC(=O)CCC1CCCC1)C1C=CCCC1
• Canonical SMILES: O=C(NCC1=CCCN(C1)C1CCCC=C1)CCC1CCCC1
• InChI: InChI=1S/C20H32N2O/c23-20(13-12-17-7-4-5-8-17)21-15-18-9-6-14-22(16-18)19-10-2-1-3-11-19/h2,9-10,17,19H,1,3-8,11-16H2,(H,21,23)
• InChIKey: XWZVPHCHLNPISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-cyclopentylpropanamide
• IUPAC传统名: N-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-3-cyclopentylpropanamide
• 别名: N-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-3-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 16.140356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.405346
• LogD (pH = 7.4): 2.1211593
• Log P: 3.4044363
• 摩尔折射率: 98.0048 cm^3
• 极化性: 37.649193 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6