2-(cyclohex-1-en-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 455030
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CC2=CCCCC2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H33N3O/c1-21-12-9-18(10-13-21)22-11-5-8-17(15-22)20-19(23)14-16-6-3-2-4-7-16/h6,17-18H,2-5,7-15H2,1H3,(H,20,23)
• InChIKey: ICNROTYRCRAHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.048344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.229742
• LogD (pH = 7.4): -0.57965666
• Log P: 1.6009271
• 摩尔折射率: 96.6713 cm^3
• 极化性: 37.566143 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: 2.44
• LOG S: -2.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4