1-(4-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methoxy}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 359547
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(=O)C(C)C)CCC(CC1)OCC1=CCCN(C1)C1C=CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)OCC1=CCCN(C1)C1CCCC=C1)C(C)C
• InChI: InChI=1S/C21H34N2O2/c1-17(2)21(24)22-13-10-20(11-14-22)25-16-18-7-6-12-23(15-18)19-8-4-3-5-9-19/h4,7-8,17,19-20H,3,5-6,9-16H2,1-2H3
• InChIKey: QKGVGQIPMNMBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methoxy}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methoxy}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 1-cyclohex-2-en-1-yl-5-{[(1-isobutyrylpiperidin-4-yl)oxy]methyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.65778303
• LogD (pH = 7.4): 0.9468289
• Log P: 2.530717
• 摩尔折射率: 104.8011 cm^3
• 极化性: 40.16905 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.47
• LOG S: -4.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5