(3S,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 665675
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(SC)cc1)O)N1CCCCC1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C17H26N2OS/c1-21-15-7-5-14(6-8-15)11-18-12-16(17(20)13-18)19-9-3-2-4-10-19/h5-8,16-17,20H,2-4,9-13H2,1H3/t16-,17-/m0/s1
• InChIKey: XUWQBMDHIYQVBB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(methylthio)benzyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6880959
• LogD (pH = 7.4): 0.83122724
• Log P: 2.6697776
• 摩尔折射率: 91.1844 cm^3
• 极化性: 35.85508 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.13
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4