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

• ChemBase编号: 365199
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1OCCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCCO1
• InChI: InChI=1S/C22H33N3O3/c1-23-12-7-19(8-13-23)24-14-9-20(10-15-24)28-21-6-4-5-18(17-21)22(26)25-11-2-3-16-27-25/h4-6,17,19-20H,2-3,7-16H2,1H3
• InChIKey: PIVQERVWULWBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)-1,2-oxazinane
• IUPAC传统名: 2-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)-1,2-oxazinane
• 别名: 1'-methyl-4-[3-(1,2-oxazinan-2-ylcarbonyl)phenoxy]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2519841
• LogD (pH = 7.4): -0.68541014
• Log P: 1.7240796
• 摩尔折射率: 111.1864 cm^3
• 极化性: 43.01617 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.58
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4