N-[(1-acetylpiperidin-3-yl)methyl]-3-(4-methoxyphenyl)prop-2-ynamide

• ChemBase编号: 439400
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)C)CC(CNC(=O)C#Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)C#CC(=O)NCC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C18H22N2O3/c1-14(21)20-11-3-4-16(13-20)12-19-18(22)10-7-15-5-8-17(23-2)9-6-15/h5-6,8-9,16H,3-4,11-13H2,1-2H3,(H,19,22)
• InChIKey: XWZWKVKZAYCWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-acetylpiperidin-3-yl)methyl]-3-(4-methoxyphenyl)prop-2-ynamide
• IUPAC传统名: N-[(1-acetylpiperidin-3-yl)methyl]-3-(4-methoxyphenyl)prop-2-ynamide
• 别名: N-[(1-acetyl-3-piperidinyl)methyl]-3-(4-methoxyphenyl)-2-propynamide

理论计算性质

JChem

• Acid pKa: 14.337297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1671238
• LogD (pH = 7.4): 1.1671239
• Log P: 1.1671239
• 摩尔折射率: 86.0719 cm^3
• 极化性: 33.688175 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4