1-[3-({1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 729690
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)C)CC(OCC2=CCCN(Cc3noc(c3)C)C2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)OCC1=CCCN(C1)Cc1noc(c1)C
• InChI: InChI=1S/C18H27N3O3/c1-14-9-17(19-24-14)11-20-7-3-5-16(10-20)13-23-18-6-4-8-21(12-18)15(2)22/h5,9,18H,3-4,6-8,10-13H2,1-2H3
• InChIKey: HKGNLSSFMNRIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-({1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methoxy)piperidin-1-yl]ethanone
• 别名: 5-{[(1-acetylpiperidin-3-yl)oxy]methyl}-1-[(5-methylisoxazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95135653
• LogD (pH = 7.4): 0.38639948
• Log P: 0.5213931
• 摩尔折射率: 94.0842 cm^3
• 极化性: 35.598133 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.07
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5