5-tert-butyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 546780
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1CCCCC1c1ccccn1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)18-14(12-17(25-18)19(21)24)13-23-11-7-5-9-16(23)15-8-4-6-10-22-15/h4,6,8,10,12,16H,5,7,9,11,13H2,1-3H3,(H2,21,24)
• InChIKey: KVMXYAWXCUJLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5035152
• LogD (pH = 7.4): 2.8155808
• Log P: 2.941182
• 摩尔折射率: 98.4342 cm^3
• 极化性: 37.854958 Å^3
• 极化表面积: 72.36 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: 2.06
• LOG S: -2.15
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5