N-[2-(4-methylpiperidin-1-yl)ethyl]-3-(1,2-oxazinan-2-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 777391
• 分子式: C18H35N3O2
• 平均质量: 325.4894
• 单一同位素质量: 325.27292738
• SMILES: C(=O)(N(CCN1CCC(CC1)C)C(C)C)CCN1OCCCC1
• Canonical SMILES: CC1CCN(CC1)CCN(C(=O)CCN1CCCCO1)C(C)C
• InChI: InChI=1S/C18H35N3O2/c1-16(2)21(14-13-19-10-6-17(3)7-11-19)18(22)8-12-20-9-4-5-15-23-20/h16-17H,4-15H2,1-3H3
• InChIKey: NOQYXIGINATBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylpiperidin-1-yl)ethyl]-3-(1,2-oxazinan-2-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-isopropyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5710498
• LogD (pH = 7.4): 0.11685892
• Log P: 1.4938502
• 摩尔折射率: 94.758 cm^3
• 极化性: 37.377426 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.74
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7