5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 414707
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H25N3O3/c21-16-6-5-14(11-18-16)17(22)20-9-4-10-23-15(13-20)12-19-7-2-1-3-8-19/h5-6,11,15H,1-4,7-10,12-13H2,(H,18,21)
• InChIKey: NGSWGGWEZJHBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.59132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0732255
• LogD (pH = 7.4): -1.3369403
• Log P: -0.1374377
• 摩尔折射率: 89.4313 cm^3
• 极化性: 34.02293 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.56
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3