N-[(1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 473690
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)c1c(CCc2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C24H30N2O3/c1-18(27)25-17-20-12-14-26(15-13-20)24(28)23-9-4-3-7-21(23)11-10-19-6-5-8-22(16-19)29-2/h3-9,16,20H,10-15,17H2,1-2H3,(H,25,27)
• InChIKey: JEAOSPBUMHXIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.670843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1405544
• LogD (pH = 7.4): 3.140555
• Log P: 3.140555
• 摩尔折射率: 115.3748 cm^3
• 极化性: 44.01207 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: 2.33
• LOG S: -4.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7