2-methoxy-1-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 751881
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(noc1C)CC1CCN(C(=O)C2CN(C(=O)COC)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H28N4O4/c1-13-19-16(20-26-13)10-14-5-8-21(9-6-14)18(24)15-4-3-7-22(11-15)17(23)12-25-2/h14-15H,3-12H2,1-2H3
• InChIKey: KQRBBCKWVJUMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.096041515
• LogD (pH = 7.4): 0.09604248
• Log P: 0.09604249
• 摩尔折射率: 96.6087 cm^3
• 极化性: 36.497982 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.11
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5