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

• ChemBase编号: 702590
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CCN(Cc3occc3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H23N3O3/c1-24-18-16(12-14-4-2-6-17(14)20-18)19(23)22-9-7-21(8-10-22)13-15-5-3-11-25-15/h3,5,11-12H,2,4,6-10,13H2,1H3
• InChIKey: CZTAWIXAFZVJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazine
• 别名: 3-{[4-(2-furylmethyl)-1-piperazinyl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2653992
• LogD (pH = 7.4): 1.979975
• Log P: 2.003793
• 摩尔折射率: 95.0606 cm^3
• 极化性: 35.907597 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 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: -3.36
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4