3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-cyclopropylpropanamide

• ChemBase编号: 699892
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H30N2O2/c22-18(20-17-7-8-17)9-6-15-10-12-21(13-11-15)19(23)14-16-4-2-1-3-5-16/h4,15,17H,1-3,5-14H2,(H,20,22)
• InChIKey: AYZKQFSUDNBMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-cyclopropylpropanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.772235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9021661
• LogD (pH = 7.4): 1.9021668
• Log P: 1.9021668
• 摩尔折射率: 92.3747 cm^3
• 极化性: 35.711803 Å^3
• 极化表面积: 49.41 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: 1.45
• LOG S: -4.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6