2-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,2-oxazinane

• ChemBase编号: 718896
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2OCCCC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCCO1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O3/c1-18-4-5-22(21(16-18)23(27)26-12-2-3-15-28-26)29-20-8-13-25(14-9-20)17-19-6-10-24-11-7-19/h4-7,10-11,16,20H,2-3,8-9,12-15,17H2,1H3
• InChIKey: RCFPKNZACGEGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,2-oxazinane
• IUPAC传统名: 2-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-1,2-oxazinane
• 别名: 2-(5-methyl-2-{[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): 0.28224552
• LogD (pH = 7.4): 2.0437233
• Log P: 2.7174957
• 摩尔折射率: 113.2322 cm^3
• 极化性: 43.46818 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: 3.05
• LOG S: -3.15
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5