N-cyclopropyl-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 352098
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H26N2O2S/c1-24-17-5-3-2-4-16(17)19(23)21-12-10-14(11-13-21)6-9-18(22)20-15-7-8-15/h2-5,14-15H,6-13H2,1H3,(H,20,22)
• InChIKey: PLOGACCHVBYOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[2-(methylthio)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.409529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.488034
• LogD (pH = 7.4): 2.4880342
• Log P: 2.4880342
• 摩尔折射率: 99.1768 cm^3
• 极化性: 38.056557 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: -4.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5