2-[1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 761664
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CCO)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C19H25N5O3/c1-27-18-16(11-13-3-2-4-17(13)20-18)19(26)23-8-5-15(6-9-23)24-12-14(7-10-25)21-22-24/h11-12,15,25H,2-10H2,1H3
• InChIKey: OWIFJFYIKIAHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-(1-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)e

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77941895
• LogD (pH = 7.4): 0.77994835
• Log P: 0.77995515
• 摩尔折射率: 111.7815 cm^3
• 极化性: 37.72092 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.87
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5