4-(piperidin-1-yl)-N1-(quinolin-6-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 750177
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)Nc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)N)N1CCCCC1)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H27N5O2/c22-19(27)21(26-11-2-1-3-12-26)8-13-25(14-9-21)20(28)24-17-6-7-18-16(15-17)5-4-10-23-18/h4-7,10,15H,1-3,8-9,11-14H2,(H2,22,27)(H,24,28)
• InChIKey: NFNYZAUDHYWPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-N1-(quinolin-6-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-N1-(quinolin-6-yl)piperidine-1,4-dicarboxamide
• 别名: N~1~'-quinolin-6-yl-1,4'-bipiperidine-1',4'-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.411384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3010501
• LogD (pH = 7.4): 0.5040393
• Log P: 1.2587775
• 摩尔折射率: 108.8521 cm^3
• 极化性: 42.64842 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3