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

• ChemBase编号: 494405
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CCCSC)O)c1ccncc1
• Canonical SMILES: CSCCCN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C15H23N3O2S/c1-21-10-2-8-18-9-5-13(14(19)11-18)17-15(20)12-3-6-16-7-4-12/h3-4,6-7,13-14,19H,2,5,8-11H2,1H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: NOQAOKWTIALMQV-ZIAGYGMSSA-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]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(methylsulfanyl)propyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(methylthio)propyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7707033
• LogD (pH = 7.4): -1.0332382
• Log P: 0.17463753
• 摩尔折射率: 86.2617 cm^3
• 极化性: 33.320034 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.66
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6