2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 540249
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(c1c(OC)cccc1)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-24-15-8-11-20(17-24)18-25(16-14-19-9-4-3-5-10-19)23(26)21-12-6-7-13-22(21)27-2/h3-7,9-10,12-13,20H,8,11,14-18H2,1-2H3
• InChIKey: MKGXWVGLIXIVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 2-methoxy-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5779723
• LogD (pH = 7.4): 2.2585173
• Log P: 3.655665
• 摩尔折射率: 110.9309 cm^3
• 极化性: 42.662067 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.43
• LOG S: -3.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6