1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 562584
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: N1(CC([C@](CC1)(O)COC)(C)C)C(=O)CSCc1c(C)cccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C19H29NO3S/c1-15-7-5-6-8-16(15)11-24-12-17(21)20-10-9-19(22,14-23-4)18(2,3)13-20/h5-8,22H,9-14H2,1-4H3/t19-/m1/s1
• InChIKey: DPJOUPOUVXGVKA-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethanone
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-{[(2-methylbenzyl)thio]acetyl}piperidin-4-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.48
• 极化表面积: 49.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.546768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3312829
• LogD (pH = 7.4): 2.3312826
• Log P: 2.3312829
• 摩尔折射率: 99.8592 cm^3
• 极化性: 39.0455 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6