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

• ChemBase编号: 425532
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1ccc(SC)cc1)O)N1CCCCCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C19H30N2OS/c1-23-17-8-6-16(7-9-17)14-20-13-10-18(19(22)15-20)21-11-4-2-3-5-12-21/h6-9,18-19,22H,2-5,10-15H2,1H3/t18-,19-/m1/s1
• InChIKey: KWXIFDDMLPGNHZ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0990926
• LogD (pH = 7.4): 0.32062596
• Log P: 3.174306
• 摩尔折射率: 100.6508 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -2.33
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3