(3R,4R)-4-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}piperidin-3-ol

• ChemBase编号: 764664
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1c2c(c(cc1N[C@H]1[C@H](O)CNCC1)C)ccc(c2)SC
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H21N3OS/c1-10-7-16(18-13-5-6-17-9-15(13)20)19-14-8-11(21-2)3-4-12(10)14/h3-4,7-8,13,15,17,20H,5-6,9H2,1-2H3,(H,18,19)/t13-,15-/m1/s1
• InChIKey: XESKNHYGWCVHPI-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-4-{[4-methyl-7-(methylthio)quinolin-2-yl]amino}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.22613
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7176212
• LogD (pH = 7.4): 0.3160055
• Log P: 2.2932382
• 摩尔折射率: 89.5402 cm^3
• 极化性: 35.37056 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -1.49
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3