2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 748796
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C20H27N5O2/c1-27-12-11-25-10-7-22-19(25)14-5-8-24(9-6-14)20-16(18(21)26)13-15-3-2-4-17(15)23-20/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H2,21,26)
• InChIKey: AAIGVMYYPYTLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07612333
• LogD (pH = 7.4): 1.4908519
• Log P: 1.641314
• 摩尔折射率: 105.3109 cm^3
• 极化性: 39.011166 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6