5-fluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 704951
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C25H30FN3O2/c1-28(25(30)23-15-20-14-21(26)9-10-22(20)27-23)16-18-6-5-12-29(17-18)13-11-19-7-3-4-8-24(19)31-2/h3-4,7-10,14-15,18,27H,5-6,11-13,16-17H2,1-2H3
• InChIKey: WISXFNKAVJJSIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.40715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63401306
• LogD (pH = 7.4): 2.243271
• Log P: 3.8171299
• 摩尔折射率: 122.1113 cm^3
• 极化性: 47.42892 Å^3
• 极化表面积: 48.57 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: 4.67
• LOG S: -5.44
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6