2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 563243
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H24N4O2/c21-19(25)17-11-14-5-3-8-18(14)23-20(17)24-10-4-7-16(12-24)26-13-15-6-1-2-9-22-15/h1-2,6,9,11,16H,3-5,7-8,10,12-13H2,(H2,21,25)
• InChIKey: ZWMMJCNWLUSQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(2-pyridinylmethoxy)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.056744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5933813
• LogD (pH = 7.4): 2.1807628
• Log P: 2.1971781
• 摩尔折射率: 100.3672 cm^3
• 极化性: 37.755116 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.86
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5