1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 737593
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)c2c(nc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H23N5O2/c1-28-20-16(13-15-5-4-6-17(15)22-20)21(27)25-11-8-14(9-12-25)19-24-23-18-7-2-3-10-26(18)19/h2-3,7,10,13-14H,4-6,8-9,11-12H2,1H3
• InChIKey: QMGXRSYNCGALNC-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-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5898495
• LogD (pH = 7.4): 1.5905633
• Log P: 1.5905725
• 摩尔折射率: 108.3385 cm^3
• 极化性: 39.59571 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.14
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3