5-fluoro-1-methyl-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 386986
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H24FN3O/c1-24-19(12-16-11-17(22)7-8-21(16)24)13-25-10-4-6-20(14-25)26-15-18-5-2-3-9-23-18/h2-3,5,7-9,11-12,20H,4,6,10,13-15H2,1H3
• InChIKey: KFWUVHXNCNFEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-1-methyl-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}indole
• 别名: 5-fluoro-1-methyl-2-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7246225
• LogD (pH = 7.4): 2.5021372
• Log P: 3.3066454
• 摩尔折射率: 100.866 cm^3
• 极化性: 40.016594 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.98
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5