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

• ChemBase编号: 620867
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: n1c(cc(c2c1[nH]cc2)Cl)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(Cl)c2c(n1)[nH]cc2)NCc1ccco1
• InChI: InChI=1S/C18H19ClN4O2/c19-15-10-16(22-17-14(15)3-6-20-17)23-7-4-12(5-8-23)18(24)21-11-13-2-1-9-25-13/h1-3,6,9-10,12H,4-5,7-8,11H2,(H,20,22)(H,21,24)
• InChIKey: ZCGFUQHRBCAEPJ-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}-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-N-(2-furylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.014589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7486012
• LogD (pH = 7.4): 2.8021762
• Log P: 2.8029075
• 摩尔折射率: 96.5914 cm^3
• 极化性: 36.84106 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.54
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4