3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 471687
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C20H30N2O4S/c1-27-14-17-5-6-18(26-17)20(24)22-10-8-15(9-11-22)4-7-19(23)21-13-16-3-2-12-25-16/h5-6,15-16H,2-4,7-14H2,1H3,(H,21,23)
• InChIKey: GMRZKXFCZZWNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.2505865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5082105
• LogD (pH = 7.4): 1.5082107
• Log P: 1.5082107
• 摩尔折射率: 107.3793 cm^3
• 极化性: 41.19705 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.06
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7