(6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-yl)methanol

• ChemBase编号: 387299
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-5-2-3-8-18(14)24-16-9-11-21(12-10-16)19(23)17-7-4-6-15(13-22)20-17/h2-8,16,22H,9-13H2,1H3
• InChIKey: DCLOMEOVISJNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• IUPAC传统名: (6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• 别名: [6-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-pyridinyl]methanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.497497
• LogD (pH = 7.4): 2.4975033
• Log P: 2.4975033
• 摩尔折射率: 98.1141 cm^3
• 极化性: 37.605335 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.14076
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.59
• LOG S: -3.06
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3