N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 625377
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-5-6-19(26-14)12-23-9-7-18(8-10-23)11-21-20(25)13-24-17(4)15(2)16(3)22-24/h5-6,18H,7-13H2,1-4H3,(H,21,25)
• InChIKey: QYLODRRTQPPVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 114.9696 cm^3
• 极化性: 39.22843 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.049167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2824247
• LogD (pH = 7.4): 0.46741506
• Log P: 1.6118635

Provided by Chembridge

• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81