N-[(3-methoxyphenyl)methyl]-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propanamide

• ChemBase编号: 702175
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O4S/c1-28-19-7-3-5-18(13-19)14-24-22(26)11-8-17-6-4-12-25(15-17)23(27)21-10-9-20(29-21)16-30-2/h3,5,7,9-10,13,17H,4,6,8,11-12,14-16H2,1-2H3,(H,24,26)
• InChIKey: LAYYTXNPWNEPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propanamide
• 别名: N-(3-methoxybenzyl)-3-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.963913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7343771
• LogD (pH = 7.4): 2.7343771
• Log P: 2.7343771
• 摩尔折射率: 120.1234 cm^3
• 极化性: 45.949368 Å^3
• 极化表面积: 71.78 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: 2.38
• LOG S: -4.79
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7