N-cyclopropyl-1-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 606283
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(c1ncccc1O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ncccc1O)NC1CC1
• InChI: InChI=1S/C20H28N4O3/c25-17-4-1-9-21-18(17)20(27)23-11-7-16(8-12-23)24-10-2-3-14(13-24)19(26)22-15-5-6-15/h1,4,9,14-16,25H,2-3,5-8,10-13H2,(H,22,26)
• InChIKey: KVEYKCNEQRBPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(3-hydroxypyridin-2-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.468838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.794308
• LogD (pH = 7.4): -0.23513238
• Log P: -0.020056538
• 摩尔折射率: 101.9909 cm^3
• 极化性: 39.233116 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.29
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4