{4-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 387313
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CCC(N2CC(COCC2)CO)CC1)c1ccncc1
• Canonical SMILES: OCC1COCCN(C1)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C17H25N3O3/c21-12-14-11-20(9-10-23-13-14)16-3-7-19(8-4-16)17(22)15-1-5-18-6-2-15/h1-2,5-6,14,16,21H,3-4,7-13H2
• InChIKey: BEVXBMHGVMESLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(1-isonicotinoylpiperidin-4-yl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.358564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.792389
• LogD (pH = 7.4): -2.0802338
• Log P: -0.7744447
• 摩尔折射率: 88.1482 cm^3
• 极化性: 33.918358 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.4
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3