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

• ChemBase编号: 577515
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H25NO3S/c1-25-14-17-7-8-19(24-17)20(23)21-11-9-16(10-12-21)18(22)13-15-5-3-2-4-6-15/h2-8,16,18,22H,9-14H2,1H3
• InChIKey: AAITXVSHPMQUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.93
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.818169
• LogD (pH = 7.4): 2.818169
• Log P: 2.818169
• 摩尔折射率: 102.4278 cm^3
• 极化性: 39.073277 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.834474
• 质子受体: 2