N-cyclopropyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]propanamide

• ChemBase编号: 750914
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)NC1CC1)C#Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c23-19(21-18-8-9-18)10-6-17-12-14-22(15-13-17)20(24)11-7-16-4-2-1-3-5-16/h1-5,17-18H,6,8-10,12-15H2,(H,21,23)
• InChIKey: KNDJXIBFTODBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(3-phenyl-2-propynoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.288432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.381192
• LogD (pH = 7.4): 2.3811922
• Log P: 2.3811922
• 摩尔折射率: 91.552 cm^3
• 极化性: 35.960217 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: 1.54
• LOG S: -5.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6