N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 705433
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H28FN3O2/c1-26(19-8-6-12-28(16-19)15-18-7-4-5-9-21(18)25)24(29)23-13-17-10-11-20(30-3)14-22(17)27(23)2/h4-5,7,9-11,13-14,19H,6,8,12,15-16H2,1-3H3
• InChIKey: UJSCOBVEWFHIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8750801
• LogD (pH = 7.4): 3.4376342
• Log P: 3.7073903
• 摩尔折射率: 117.313 cm^3
• 极化性: 45.576218 Å^3
• 极化表面积: 37.71 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: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.36
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4