2-{4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 588031
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)CC1(O)CNCCOC1
• InChI: InChI=1S/C16H25N5O3/c17-14(22)13-2-1-3-19-15(13)21-7-5-20(6-8-21)11-16(23)10-18-4-9-24-12-16/h1-3,18,23H,4-12H2,(H2,17,22)
• InChIKey: ZEMFCDVJANKSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.160746
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.0918903
• LogD (pH = 7.4): -2.974599
• Log P: -1.1336354
• 摩尔折射率: 91.4227 cm^3
• 极化性: 34.76718 Å^3
• 极化表面积: 103.95 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: 6
• 质子供体: 3
• Log P: -1.02
• LOG S: -1.75
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4