N-benzyl-N-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 840873
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-10-11-21(28-16)19-13-20(24-23-19)22(27)26-12-6-9-18(15-26)25(2)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3,(H,23,24)
• InChIKey: ZDZRAMXQPPSKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 8.402809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05440759
• LogD (pH = 7.4): 1.6175647
• Log P: 2.3321884
• 摩尔折射率: 110.6424 cm^3
• 极化性: 42.854813 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 4.28
• LOG S: -4.63
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5