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

• ChemBase编号: 614650
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-30-23-11-5-9-22(17-23)18-26-24(28)14-12-21-10-6-16-27(19-21)25(29)15-13-20-7-3-2-4-8-20/h2-5,7-9,11,17,21H,6,10,12,14,16,18-19H2,1H3,(H,26,28)
• InChIKey: LECNNSRQXIMEKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.560383
• LogD (pH = 7.4): 3.560383
• Log P: 3.560383
• 摩尔折射率: 115.3396 cm^3
• 极化性: 45.11644 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7