N-[(2S)-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 332146
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)(CO)Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C20H30N2O3S/c1-16(24)21-18(8-13-26-2)19(25)22-11-9-20(15-23,10-12-22)14-17-6-4-3-5-7-17/h3-7,18,23H,8-15H2,1-2H3,(H,21,24)/t18-/m0/s1
• InChIKey: YARDVXUCSAYBPO-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.267007
• LogD (pH = 7.4): 1.2670059
• Log P: 1.267007
• 摩尔折射率: 106.2818 cm^3
• 极化性: 41.40384 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.62
• LOG S: -3.12
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7