N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 595308
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1c(cc(o1)CNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)C(=O)NCc1onc(c1)C(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-15(2)20-12-19(27-23-20)13-22-21(26)17-6-5-9-25(14-17)18-7-10-24(11-8-18)16(3)4/h12,15-18H,5-11,13-14H2,1-4H3,(H,22,26)
• InChIKey: QRGDZJUWGIPPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-[(3-isopropyl-5-isoxazolyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.628957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5052109
• LogD (pH = 7.4): -1.0042142
• Log P: 2.0200222
• 摩尔折射率: 109.2784 cm^3
• 极化性: 42.17932 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.87
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4