N1-(5-methylpyridin-3-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 393977
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)Nc2cc(cnc2)C)CC1
• Canonical SMILES: Cc1cncc(c1)NC(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C18H27N5O2/c1-14-11-15(13-20-12-14)21-17(25)22-9-5-18(6-10-22,16(19)24)23-7-3-2-4-8-23/h11-13H,2-10H2,1H3,(H2,19,24)(H,21,25)
• InChIKey: KZVHZTQCNGAKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(5-methylpyridin-3-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(5-methylpyridin-3-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide
• 别名: N~1~'-(5-methylpyridin-3-yl)-1,4'-bipiperidine-1',4'-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.056195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2006311
• LogD (pH = 7.4): -0.35843158
• Log P: 0.39687183
• 摩尔折射率: 97.8151 cm^3
• 极化性: 36.91822 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: 0.76
• LOG S: -2.37
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3