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

• ChemBase编号: 723285
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H23N3O3S/c23-17-13-22(18(24)8-3-5-14-6-4-12-26-14)11-9-15(17)21-19(25)16-7-1-2-10-20-16/h1-2,4,6-7,10,12,15,17,23H,3,5,8-9,11,13H2,(H,21,25)/t15-,17-/m1/s1
• InChIKey: OKXNRAQURCSIAW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[4-(2-thienyl)butanoyl]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): 1.4154872
• LogD (pH = 7.4): 1.4155041
• Log P: 1.4155043
• 摩尔折射率: 99.2914 cm^3
• 极化性: 38.22966 Å^3
• 极化表面积: 82.53 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: 0.99
• LOG S: -2.77
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6