N-(4-methoxy-2-methylphenyl)-3-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 793783
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N(c1c(cc(cc1)OC)C)C(=O)CCC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C25H34N2O2/c1-20-18-23(29-2)13-14-24(20)26-25(28)15-12-22-11-7-17-27(19-22)16-6-10-21-8-4-3-5-9-21/h3-5,8-9,13-14,18,22H,6-7,10-12,15-17,19H2,1-2H3,(H,26,28)
• InChIKey: GSVAJSBTMNMUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8142034
• LogD (pH = 7.4): 3.020817
• Log P: 5.222159
• 摩尔折射率: 121.2194 cm^3
• 极化性: 46.40547 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8