N-[2-(3-methoxyphenyl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 313838
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C21H26N2O2/c1-25-20-6-2-4-16(14-20)11-13-23-21(24)18-9-7-17(8-10-18)19-5-3-12-22-15-19/h2,4,6-10,14,19,22H,3,5,11-13,15H2,1H3,(H,23,24)
• InChIKey: FRTZOQISOZBCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.133818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13234176
• LogD (pH = 7.4): 0.57895947
• Log P: 3.0860438
• 摩尔折射率: 101.2079 cm^3
• 极化性: 38.888756 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.33
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6