N-cyclopropyl-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 386777
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H26N2O2S/c1-24-17-7-3-15(4-8-17)19(23)21-12-10-14(11-13-21)2-9-18(22)20-16-5-6-16/h3-4,7-8,14,16H,2,5-6,9-13H2,1H3,(H,20,22)
• InChIKey: JGDNFCGLDZCRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(methylthio)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.458142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4880338
• LogD (pH = 7.4): 2.4880342
• Log P: 2.4880342
• 摩尔折射率: 99.1768 cm^3
• 极化性: 38.052124 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5