N-(furan-2-ylmethyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 478605
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(nc(n1)C)C1CCNCC1)NCc1ccco1
• InChI: InChI=1S/C21H29N5O2/c1-15-24-19(16-4-8-22-9-5-16)13-20(25-15)26-10-6-17(7-11-26)21(27)23-14-18-3-2-12-28-18/h2-3,12-13,16-17,22H,4-11,14H2,1H3,(H,23,27)
• InChIKey: TXFNGERRTQVZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.295013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5584531
• LogD (pH = 7.4): -0.61408174
• Log P: 1.8835719
• 摩尔折射率: 109.2162 cm^3
• 极化性: 41.202362 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.54
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5