N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 823137
• 分子式: C16H23ClN2O2S
• 平均质量: 342.88402
• 单一同位素质量: 342.11687667
• SMILES: C1(C(=O)NCCSCc2cc(Cl)ccc2)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C16H23ClN2O2S/c1-19-8-5-16(21,6-9-19)15(20)18-7-10-22-12-13-3-2-4-14(17)11-13/h2-4,11,21H,5-10,12H2,1H3,(H,18,20)
• InChIKey: NZGIBFBJCKIANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]ethyl}-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.730758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1204605
• LogD (pH = 7.4): 0.64714545
• Log P: 1.648202
• 摩尔折射率: 93.1482 cm^3
• 极化性: 36.30209 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.18
• LOG S: -2.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6