2-(3,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 836997
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-27-21-11-10-19(15-22(21)28-2)16-23(26)24-20-9-6-13-25(17-20)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,20H,6,9,12-14,16-17H2,1-2H3,(H,24,26)
• InChIKey: PDAVMKGUJDNQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.53343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34129637
• LogD (pH = 7.4): 2.0939567
• Log P: 3.2097285
• 摩尔折射率: 111.6088 cm^3
• 极化性: 43.4637 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6