N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 393856
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: s1c(ccc1C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C23H32N2O3S/c1-17-6-10-21(29-17)16-25-12-4-5-18(15-25)7-11-23(26)24-14-19-8-9-20(27-2)13-22(19)28-3/h6,8-10,13,18H,4-5,7,11-12,14-16H2,1-3H3,(H,24,26)
• InChIKey: SOJOPWMDDILMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.392536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78456223
• LogD (pH = 7.4): 2.2587423
• Log P: 4.083483
• 摩尔折射率: 118.2858 cm^3
• 极化性: 45.786613 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: 4.1
• LOG S: -4.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7