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

• ChemBase编号: 335096
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1OCCCC1)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)N1CCCCO1
• InChI: InChI=1S/C21H30N2O3/c24-21(23-12-3-4-15-25-23)17-6-5-9-20(16-17)26-19-10-13-22(14-11-19)18-7-1-2-8-18/h5-6,9,16,18-19H,1-4,7-8,10-15H2
• InChIKey: MRCRDZOUHMZOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane
• IUPAC传统名: 2-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane
• 别名: 2-{3-[(1-cyclopentyl-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): -0.32804254
• LogD (pH = 7.4): 0.9723434
• Log P: 3.0519753
• 摩尔折射率: 102.1485 cm^3
• 极化性: 39.647793 Å^3
• 极化表面积: 42.01 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: 3.47
• LOG S: -3.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4