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

• ChemBase编号: 480595
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)N(C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C23H26FN3O/c1-25(23(28)22-14-17-8-4-6-12-21(17)26(22)2)19-10-7-13-27(16-19)15-18-9-3-5-11-20(18)24/h3-6,8-9,11-12,14,19H,7,10,13,15-16H2,1-2H3
• InChIKey: TZZYCOFYAMZTFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.036004
• LogD (pH = 7.4): 3.596862
• Log P: 3.8650615
• 摩尔折射率: 110.8498 cm^3
• 极化性: 43.068405 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.59
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4