1-(furan-2-ylmethyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}piperidine-3-carboxamide

• ChemBase编号: 515476
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(C(=O)NCCCNc2ncc(cc2)C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-7-8-19(23-13-16)21-9-4-10-22-20(25)17-5-2-11-24(14-17)15-18-6-3-12-26-18/h3,6-8,12-13,17H,2,4-5,9-11,14-15H2,1H3,(H,21,23)(H,22,25)
• InChIKey: OYFDOEZTAWVYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.39202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3189993
• LogD (pH = 7.4): 0.4871187
• Log P: 1.845306
• 摩尔折射率: 104.2844 cm^3
• 极化性: 39.212166 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8