2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,2-oxazinane

• ChemBase编号: 496920
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(C(=O)N2OCCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCCO1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N2O4/c1-26-19-8-9-21(20(16-19)22(25)24-12-4-5-15-27-24)28-18-10-13-23(14-11-18)17-6-2-3-7-17/h8-9,16-18H,2-7,10-15H2,1H3
• InChIKey: DRCJRNBGSSEDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,2-oxazinane
• IUPAC传统名: 2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,2-oxazinane
• 别名: 2-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47605106
• LogD (pH = 7.4): 0.8513069
• Log P: 2.894304
• 摩尔折射率: 108.6117 cm^3
• 极化性: 42.174572 Å^3
• 极化表面积: 51.24 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: 3.56
• LOG S: -3.17
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4