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

• ChemBase编号: 469163
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N1(C(=O)CCSC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CSCCC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C15H21N3O3S/c1-22-9-6-14(20)18-8-5-11(13(19)10-18)17-15(21)12-4-2-3-7-16-12/h2-4,7,11,13,19H,5-6,8-10H2,1H3,(H,17,21)/t11-,13-/m1/s1
• InChIKey: SCHMFIQKERRVSH-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.162728
• LogD (pH = 7.4): -0.16271116
• Log P: -0.16271085
• 摩尔折射率: 85.4048 cm^3
• 极化性: 33.046135 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.48
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5