2-methoxy-1-{4-[4-(1,2-oxazinane-2-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 570319
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C(=O)(N1OCCCC1)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCO1
• InChI: InChI=1S/C19H26N2O5/c1-24-14-18(22)20-11-8-17(9-12-20)26-16-6-4-15(5-7-16)19(23)21-10-2-3-13-25-21/h4-7,17H,2-3,8-14H2,1H3
• InChIKey: AWTLSMDBNWQWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(1,2-oxazinane-2-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(1,2-oxazinane-2-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 2-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-1,2-oxazinane

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7500463
• LogD (pH = 7.4): 0.7500463
• Log P: 0.7500463
• 摩尔折射率: 96.4599 cm^3
• 极化性: 37.122787 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.48
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4