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

• ChemBase编号: 560829
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C21H28N4O3/c1-27-13-12-24-11-8-22-19(24)15-6-9-25(10-7-15)21(26)17-14-16-4-3-5-18(16)23-20(17)28-2/h8,11,14-15H,3-7,9-10,12-13H2,1-2H3
• InChIKey: LIECWFDEIMMXBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1500044
• LogD (pH = 7.4): 1.7934449
• Log P: 1.8229511
• 摩尔折射率: 107.1389 cm^3
• 极化性: 40.475777 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6