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

• ChemBase编号: 338510
• 分子式: C15H29N3O2
• 平均质量: 283.40966
• 单一同位素质量: 283.22597718
• SMILES: N1(OCCCC1)CCC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C15H29N3O2/c1-17-9-4-5-14(13-17)6-8-16-15(19)7-11-18-10-2-3-12-20-18/h14H,2-13H2,1H3,(H,16,19)
• InChIKey: USHVKAUZTDXSHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.153452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0866263
• LogD (pH = 7.4): -1.7285372
• Log P: 0.272737
• 摩尔折射率: 80.8543 cm^3
• 极化性: 31.853346 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6