[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine

• ChemBase编号: 329263
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1[nH]c2c(c1C)cc(cc2)F)C
• InChI: InChI=1S/C20H30FN3O/c1-15-18-12-17(21)4-5-19(18)22-20(15)14-23(2)13-16-6-8-24(9-7-16)10-11-25-3/h4-5,12,16,22H,6-11,13-14H2,1-3H3
• InChIKey: PJQBNBVYIHALME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine
• IUPAC传统名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine
• 别名: 1-(5-fluoro-3-methyl-1H-indol-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 16.811096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6172967
• LogD (pH = 7.4): -0.8717272
• Log P: 3.0299604
• 摩尔折射率: 102.1349 cm^3
• 极化性: 40.22438 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.38
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7