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

• ChemBase编号: 748886
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(cc(o1)CNC(=O)C1CN(C2CCN(CC2)C)CCC1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)18-11-17(25-21-18)12-20-19(24)15-5-4-8-23(13-15)16-6-9-22(3)10-7-16/h11,14-16H,4-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: KEDDRHADSHTIEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8668783
• LogD (pH = 7.4): -1.6074377
• Log P: 1.2466391
• 摩尔折射率: 100.111 cm^3
• 极化性: 38.49884 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 0.88
• LOG S: -2.2
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4