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

• ChemBase编号: 678396
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(Cc2ccc(SC)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H28N2OS/c1-23-18-9-4-16(5-10-18)14-21-12-2-3-15(13-21)6-11-19(22)20-17-7-8-17/h4-5,9-10,15,17H,2-3,6-8,11-14H2,1H3,(H,20,22)
• InChIKey: ITRQGXROCUVSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.839649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.27985588
• LogD (pH = 7.4): 2.0181088
• Log P: 3.2093923
• 摩尔折射率: 98.7707 cm^3
• 极化性: 38.59646 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.82
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6