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

• ChemBase编号: 857432
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-29-22-9-5-8-21(18-22)25-23(27)12-10-20-14-16-26(17-15-20)24(28)13-11-19-6-3-2-4-7-19/h2-9,18,20H,10,12,14-17H2,1H3,(H,25,27)
• InChIKey: FTZSRTPPVYTNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7755246
• LogD (pH = 7.4): 3.7755246
• Log P: 3.7755249
• 摩尔折射率: 112.3624 cm^3
• 极化性: 43.265545 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6