[(3R,4R)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 708066
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C19H30N2OS/c1-23-19-7-5-16(6-8-19)11-21-13-17(18(14-21)15-22)12-20-9-3-2-4-10-20/h5-8,17-18,22H,2-4,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: XFVPVBTUFADTDQ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7506902
• LogD (pH = 7.4): -0.32718334
• Log P: 2.4474716
• 摩尔折射率: 101.3724 cm^3
• 极化性: 39.545547 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6