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

• ChemBase编号: 578437
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: N1(CC2CCCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C24H38N2O3/c1-28-22-12-11-21(23(15-22)29-2)16-25-24(27)13-10-20-9-6-14-26(18-20)17-19-7-4-3-5-8-19/h11-12,15,19-20H,3-10,13-14,16-18H2,1-2H3,(H,25,27)
• InChIKey: OAUZGOVIXFPKCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4356364
• LogD (pH = 7.4): 1.1303347
• Log P: 3.9145513
• 摩尔折射率: 117.472 cm^3
• 极化性: 46.103943 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: 4.64
• LOG S: -4.33
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7