2-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane

• ChemBase编号: 791515
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N1OCCCC1)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCCO1)C1CC1
• InChI: InChI=1S/C20H26N2O4/c23-19(15-6-7-15)21-11-8-17(9-12-21)26-18-5-3-4-16(14-18)20(24)22-10-1-2-13-25-22/h3-5,14-15,17H,1-2,6-13H2
• InChIKey: KSJZVSXWMUFMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane
• IUPAC传统名: 2-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane
• 别名: 2-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7039639
• LogD (pH = 7.4): 1.7039641
• Log P: 1.7039641
• 摩尔折射率: 97.4057 cm^3
• 极化性: 37.517117 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.01
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4