N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 783836
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(cc([nH]1)CNC(=O)C1CN(C2CCOCC2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-19(2,3)17-11-15(21-22-17)12-20-18(24)14-5-4-8-23(13-14)16-6-9-25-10-7-16/h11,14,16H,4-10,12-13H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: VOVPJWVTFKJYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.387653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7852324
• LogD (pH = 7.4): -0.8880399
• Log P: 1.676672
• 摩尔折射率: 99.8818 cm^3
• 极化性: 38.49 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.32
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5