N-[(3R,4R)-1-[4-(azepan-1-yl)butanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 854344
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCCN2CCCCCC2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCCN1CCCCCC1
• InChI: InChI=1S/C21H32N4O3/c26-19-16-25(20(27)9-7-14-24-12-5-1-2-6-13-24)15-10-17(19)23-21(28)18-8-3-4-11-22-18/h3-4,8,11,17,19,26H,1-2,5-7,9-10,12-16H2,(H,23,28)/t17-,19-/m1/s1
• InChIKey: XVVXZZZCVFNLNC-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[4-(azepan-1-yl)butanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[4-(azepan-1-yl)butanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(4-azepan-1-ylbutanoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.953779
• LogD (pH = 7.4): -1.931927
• Log P: 0.49125308
• 摩尔折射率: 107.95 cm^3
• 极化性: 41.803307 Å^3
• 极化表面积: 85.77 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: 0.88
• LOG S: -2.78
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6