N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-methylbutyl)piperidin-3-yl]propanamide

• ChemBase编号: 663740
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCC(C)C)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CCC(C)C
• InChI: InChI=1S/C22H36N2O3/c1-17(2)11-13-24-12-5-6-18(16-24)7-10-22(25)23-15-19-8-9-20(26-3)14-21(19)27-4/h8-9,14,17-18H,5-7,10-13,15-16H2,1-4H3,(H,23,25)
• InChIKey: YZHUFVWKTLVMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-methylbutyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-methylbutyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(3-methylbutyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.459954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04825318
• LogD (pH = 7.4): 0.8657766
• Log P: 3.4111862
• 摩尔折射率: 110.1492 cm^3
• 极化性: 43.148937 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.76
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7