3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 631481
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H29N3O3/c1-13-17(14(2)24-19-13)5-6-18(23)20-10-7-15(8-11-20)21-9-3-4-16(22)12-21/h15-16,22H,3-12H2,1-2H3
• InChIKey: NHABWVZIWUEBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1'-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0863576
• LogD (pH = 7.4): -1.5837637
• Log P: 0.19371784
• 摩尔折射率: 93.72 cm^3
• 极化性: 35.69528 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 0.88
• LOG S: -2.4
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4