N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 340345
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: N1(C(=O)CSc2ccncc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C17H19N5O3S/c23-15-10-22(16(24)11-26-12-1-4-18-5-2-12)8-3-13(15)21-17(25)14-9-19-6-7-20-14/h1-2,4-7,9,13,15,23H,3,8,10-11H2,(H,21,25)/t13-,15-/m1/s1
• InChIKey: QHLOXGAEPGBERS-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7666794
• LogD (pH = 7.4): -1.6662301
• Log P: -1.6647409
• 摩尔折射率: 96.4152 cm^3
• 极化性: 37.178764 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.39
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5