1-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 679646
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCN1CCCCO1)CC(C)C
• InChI: InChI=1S/C17H32N2O3/c1-15(2)12-17(14-20)7-5-8-18(13-17)16(21)6-10-19-9-3-4-11-22-19/h15,20H,3-14H2,1-2H3
• InChIKey: SYKZVACVKFOHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: {3-isobutyl-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0525393
• LogD (pH = 7.4): 1.0531547
• Log P: 1.0531626
• 摩尔折射率: 87.4179 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 53.01 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: 1.94
• LOG S: -3.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6