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

• ChemBase编号: 631318
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C19H27FN2O/c1-21-18(12-16-11-17(20)7-8-19(16)21)14-22-9-3-5-15(13-22)6-4-10-23-2/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3
• InChIKey: DBIYYNAMCIPKTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3906041
• LogD (pH = 7.4): 1.9653093
• Log P: 3.6107078
• 摩尔折射率: 93.1733 cm^3
• 极化性: 36.852238 Å^3
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.42
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 6