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

• ChemBase编号: 469726
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(c1cc(CC2CCNCC2)ccc1)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C22H28N2O2/c1-26-21-7-3-4-17(16-21)10-13-24-22(25)20-6-2-5-19(15-20)14-18-8-11-23-12-9-18/h2-7,15-16,18,23H,8-14H2,1H3,(H,24,25)
• InChIKey: PEILRXUVUBYMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.050834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22109233
• LogD (pH = 7.4): 0.6780029
• Log P: 3.452659
• 摩尔折射率: 105.8859 cm^3
• 极化性: 40.73492 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 3.5
• LOG S: -4.76
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7