1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 614244
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(noc(c1)C)C1N(C(=O)CC2CCN(CC2)C(C)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H31N3O2/c1-14(2)21-10-7-16(8-11-21)13-19(23)22-9-5-4-6-18(22)17-12-15(3)24-20-17/h12,14,16,18H,4-11,13H2,1-3H3
• InChIKey: XPTQDSIDIUPFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(1-isopropyl-4-piperidinyl)acetyl]-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0366515
• LogD (pH = 7.4): 0.37347114
• Log P: 2.2980483
• 摩尔折射率: 96.2975 cm^3
• 极化性: 36.973427 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.66
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4