N-[(2S)-1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 840097
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)Oc1cccc(c1)C)NC(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-14-5-4-6-17(13-14)24-16-7-10-21(11-8-16)19(23)18(9-12-25-3)20-15(2)22/h4-6,13,16,18H,7-12H2,1-3H3,(H,20,22)/t18-/m0/s1
• InChIKey: QHFBEYVBLVJHED-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-3-(methylthio)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.722187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6976057
• LogD (pH = 7.4): 1.697604
• Log P: 1.6976057
• 摩尔折射率: 101.6708 cm^3
• 极化性: 39.62074 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7