1-(furan-2-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 386638
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(18-14(2)21-22(4)15(18)3)20-19(24)16-7-9-23(10-8-16)12-17-6-5-11-25-17/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,20,24)
• InChIKey: YWGIJHMCHWNPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.078576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3688054
• LogD (pH = 7.4): 0.40402436
• Log P: 1.364573
• 摩尔折射率: 109.7684 cm^3
• 极化性: 37.458504 Å^3
• 极化表面积: 63.3 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: 1.14
• LOG S: -2.69
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5