N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 498887
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(C(=O)NCCc2nc(cc(n2)C)C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-11-15(2)22-18(21-14)7-8-20-19(24)16-5-3-9-23(12-16)13-17-6-4-10-25-17/h4,6,10-11,16H,3,5,7-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: BDGXKOMYPHZQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.099328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5139853
• LogD (pH = 7.4): 0.25461307
• Log P: 1.4663744
• 摩尔折射率: 96.6084 cm^3
• 极化性: 37.105762 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6