3-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 743918
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C(=O)C1CN(Cc3occc3)CCC1)C2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H24FN3O2/c23-16-5-6-20-18(11-16)19-14-26(9-7-21(19)24-20)22(27)15-3-1-8-25(12-15)13-17-4-2-10-28-17/h2,4-6,10-11,15,24H,1,3,7-9,12-14H2
• InChIKey: JPTSYFVCSMOKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 3-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(furan-2-ylmethyl)piperidine
• 别名: 8-fluoro-2-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.586703
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.37841874
• LogD (pH = 7.4): 1.3624191
• Log P: 2.5414422
• 摩尔折射率: 106.0481 cm^3
• 极化性: 41.32282 Å^3
• 极化表面积: 52.48 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.75
• 极化表面积: 52.48 Å^2
• 可自由旋转的化学键: 3