1-(furan-2-ylmethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 726997
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H24N4O2/c1-20(8-6-14-10-18-19-11-14)17(22)15-4-2-7-21(12-15)13-16-5-3-9-23-16/h3,5,9-11,15H,2,4,6-8,12-13H2,1H3,(H,18,19)
• InChIKey: RSRNYISRHJYHCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8087878
• LogD (pH = 7.4): -0.082672164
• Log P: 1.1616352
• 摩尔折射率: 89.8901 cm^3
• 极化性: 34.019943 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.68
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6