N-methyl-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 588352
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: C(=O)(N(C(C)C)C)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C19H28N2O2S/c1-14(2)20(3)18(22)13-21-11-5-6-16(12-21)19(23)15-7-9-17(24-4)10-8-15/h7-10,14,16H,5-6,11-13H2,1-4H3
• InChIKey: YDKICABGOZQWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}acetamide
• 别名: N-isopropyl-N-methyl-2-{3-[4-(methylthio)benzoyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.493391
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1470506
• LogD (pH = 7.4): 2.536566
• Log P: 2.6934195
• 摩尔折射率: 101.6596 cm^3
• 极化性: 39.370052 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6