1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 392949
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N2CCN(C(=O)C3OCCC3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H25N3O4/c1-25-17-14(12-13-4-2-5-15(13)20-17)18(23)21-7-9-22(10-8-21)19(24)16-6-3-11-26-16/h12,16H,2-11H2,1H3
• InChIKey: YWOWNYLUSRXNOW-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-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(oxolane-2-carbonyl)piperazine
• 别名: 2-methoxy-3-{[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• Acid pKa: 19.929197
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8890683
• LogD (pH = 7.4): 0.889593
• Log P: 0.8895997
• 摩尔折射率: 96.068 cm^3
• 极化性: 36.509995 Å^3
• 极化表面积: 71.97 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: 0.32
• LOG S: -3.4
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3