1-(furan-2-ylmethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 466038
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1[nH]c(cc1C)CC(NC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O2/c1-13(10-16-11-14(2)20-21-16)19-18(23)15-5-7-22(8-6-15)12-17-4-3-9-24-17/h3-4,9,11,13,15H,5-8,10,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: QMGFVDVUGDXWRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.719973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7114098
• LogD (pH = 7.4): 0.06075624
• Log P: 1.0212965
• 摩尔折射率: 94.1456 cm^3
• 极化性: 35.779667 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 1.22
• LOG S: -2.65
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6