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

• ChemBase编号: 679979
• 分子式: C21H32N2O4S
• 平均质量: 408.55478
• 单一同位素质量: 408.20827851
• SMILES: N1(C(=O)CCSC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H32N2O4S/c1-26-18-8-7-17(19(13-18)27-2)14-22-20(24)9-6-16-5-4-11-23(15-16)21(25)10-12-28-3/h7-8,13,16H,4-6,9-12,14-15H2,1-3H3,(H,22,24)
• InChIKey: GIBVBCAGGKUTQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.05
• LOG S: -4.08
• 极化表面积: 67.87 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: 113.0794 cm^3
• 极化性: 44.059055 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.391495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0853055
• LogD (pH = 7.4): 2.0853057
• Log P: 2.0853057