(1s,4s)-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase编号: 835962
• 分子式: C19H27NO2S
• 平均质量: 333.48818
• 单一同位素质量: 333.17625011
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C19H27NO2S/c1-14-3-2-4-18(13-14)23-17-9-11-20(12-10-17)19(22)15-5-7-16(21)8-6-15/h2-4,13,15-17,21H,5-12H2,1H3/t15-,16+
• InChIKey: XHPNWZVAHOXXOI-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8878112
• LogD (pH = 7.4): 2.8878126
• Log P: 2.8878126
• 摩尔折射率: 96.5505 cm^3
• 极化性: 37.6058 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.45
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3