N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 404924
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(Cc2nc(ccc2)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H33N3O3/c1-18-6-4-8-21(26-18)17-27-13-5-7-19(16-27)9-12-24(28)25-15-20-10-11-22(29-2)14-23(20)30-3/h4,6,8,10-11,14,19H,5,7,9,12-13,15-17H2,1-3H3,(H,25,28)
• InChIKey: BPDUEVDUVPMVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.262516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22606328
• LogD (pH = 7.4): 1.9603707
• Log P: 2.5199108
• 摩尔折射率: 118.252 cm^3
• 极化性: 46.24011 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.9
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7