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

• ChemBase编号: 858281
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: N1(Cc2cscc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C22H30N2O3S/c1-26-20-7-6-19(21(12-20)27-2)13-23-22(25)8-5-17-4-3-10-24(14-17)15-18-9-11-28-16-18/h6-7,9,11-12,16-17H,3-5,8,10,13-15H2,1-2H3,(H,23,25)
• InChIKey: YNNONQLKRIWTNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.6
• LOG S: -3.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 113.4454 cm^3
• 极化性: 44.02349 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
• Acid pKa: 15.390166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22210944
• LogD (pH = 7.4): 1.8997692
• Log P: 3.3051832