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

• ChemBase编号: 706703
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(C)cccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C25H34N2O3/c1-19-7-4-5-9-22(19)18-27-14-6-8-20(17-27)10-13-25(28)26-16-21-11-12-23(29-2)15-24(21)30-3/h4-5,7,9,11-12,15,20H,6,8,10,13-14,16-18H2,1-3H3,(H,26,28)
• InChIKey: NNNBOCWGDSYFAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6864284
• LogD (pH = 7.4): 2.0598893
• Log P: 4.0381627
• 摩尔折射率: 121.3808 cm^3
• 极化性: 47.14602 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7