1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 745352
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: n1c(cc(c2c1[nH]cc2)Cl)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)c1cc(Cl)c2c(n1)[nH]cc2)N1CCCCC1
• InChI: InChI=1S/C18H24ClN5O/c19-14-12-15(22-16-13(14)4-7-21-16)23-10-5-18(6-11-23,17(20)25)24-8-2-1-3-9-24/h4,7,12H,1-3,5-6,8-11H2,(H2,20,25)(H,21,22)
• InChIKey: RQTFOLLFIWELLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3657875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33408394
• LogD (pH = 7.4): 1.4695475
• Log P: 2.3047037
• 摩尔折射率: 100.0268 cm^3
• 极化性: 38.53169 Å^3
• 极化表面积: 78.25 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 3