1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 744651
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: N1(c2ncc(cc2)CSC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H26N2OS/c1-24-15-17-7-8-20(21-14-17)22-11-9-18(10-12-22)19(23)13-16-5-3-2-4-6-16/h2-8,14,18-19,23H,9-13,15H2,1H3
• InChIKey: OUXGEPCBVSCIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{5-[(methylthio)methyl]-2-pyridinyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.8344755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.496109
• LogD (pH = 7.4): 4.157289
• Log P: 4.1806655
• 摩尔折射率: 103.7188 cm^3
• 极化性: 39.623657 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.26
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6