1-(furan-2-ylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 317769
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C18H26N4O3/c1-21(11-15-9-16(13-24-2)20-19-15)18(23)14-5-3-7-22(10-14)12-17-6-4-8-25-17/h4,6,8-9,14H,3,5,7,10-13H2,1-2H3,(H,19,20)
• InChIKey: SYHLEGSVKVANOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1782086
• LogD (pH = 7.4): -0.43963775
• Log P: 0.7502237
• 摩尔折射率: 96.0575 cm^3
• 极化性: 36.562878 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.17
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7