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

• ChemBase编号: 859842
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1[nH]c(cc1CNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H22N4O2/c1-12-8-14(19-18-12)9-17-16(21)13-4-2-6-20(10-13)11-15-5-3-7-22-15/h3,5,7-8,13H,2,4,6,9-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: QICRFVJBUGVMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.684239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9763058
• LogD (pH = 7.4): -0.23198244
• Log P: 0.9303311
• 摩尔折射率: 84.8659 cm^3
• 极化性: 32.103825 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 0.59
• LOG S: -1.91
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5