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

• ChemBase编号: 631850
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C21H32N2O2S/c1-26-20-7-4-18(5-8-20)16-23-12-10-17(11-13-23)6-9-21(24)22-15-19-3-2-14-25-19/h4-5,7-8,17,19H,2-3,6,9-16H2,1H3,(H,22,24)
• InChIKey: SWOARQSXZZAZKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.822248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.017978435
• LogD (pH = 7.4): 1.7043196
• Log P: 3.084463
• 摩尔折射率: 109.8912 cm^3
• 极化性: 42.963173 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7