N-(1-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 484877
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(CC(=CCC1)CN1CCC(NC(=O)C)CC1)C1C=CCCC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)CC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C19H31N3O/c1-16(23)20-18-9-12-21(13-10-18)14-17-6-5-11-22(15-17)19-7-3-2-4-8-19/h3,6-7,18-19H,2,4-5,8-15H2,1H3,(H,20,23)
• InChIKey: URXOSSAYPFNGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-{1-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.940467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5811071
• LogD (pH = 7.4): -0.86185986
• Log P: 1.1291388
• 摩尔折射率: 97.6786 cm^3
• 极化性: 37.32799 Å^3
• 极化表面积: 35.58 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: 0.69
• LOG S: -2.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4