N-[(3R,4R)-3-hydroxy-1-[3-(methylsulfanyl)propyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 743355
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CCCSC)O)c1nccnc1
• Canonical SMILES: CSCCCN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C14H22N4O2S/c1-21-8-2-6-18-7-3-11(13(19)10-18)17-14(20)12-9-15-4-5-16-12/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3,(H,17,20)/t11-,13-/m1/s1
• InChIKey: CVMOVTHJLKOJAR-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(methylsulfanyl)propyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(methylsulfanyl)propyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(methylthio)propyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5503538
• LogD (pH = 7.4): -1.8029927
• Log P: -0.6571846
• 摩尔折射率: 83.7328 cm^3
• 极化性: 32.452328 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.49
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6