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

• ChemBase编号: 506414
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1OCCCC1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)N1CCCCO1
• InChI: InChI=1S/C22H27N3O3/c26-22(25-12-1-2-15-27-25)19-4-3-5-21(16-19)28-20-8-13-24(14-9-20)17-18-6-10-23-11-7-18/h3-7,10-11,16,20H,1-2,8-9,12-15,17H2
• InChIKey: UXLYWKMPARAVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2435971
• LogD (pH = 7.4): 1.5195228
• Log P: 2.2040741
• 摩尔折射率: 108.191 cm^3
• 极化性: 41.70259 Å^3
• 极化表面积: 54.9 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: 2.55
• LOG S: -2.3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5