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

• ChemBase编号: 823784
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CCC)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H27N5O2/c1-3-5-15-13-25(23-22-15)16-8-10-24(11-9-16)20(26)17-12-14-6-4-7-18(14)21-19(17)27-2/h12-13,16H,3-11H2,1-2H3
• InChIKey: YGMLWDQQUDWHRS-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-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(4-propyl-1,2,3-triazol-1-yl)piperidine
• 别名: 2-methoxy-3-{[4-(4-propyl-1H-1,2,3-triazol-1-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): 2.5047581
• LogD (pH = 7.4): 2.5052881
• Log P: 2.505295
• 摩尔折射率: 114.6078 cm^3
• 极化性: 38.90422 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.57
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5