N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 411755
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)Cc1cn(c2c1cccc2)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H28FN3O/c1-26-15-19(21-10-4-6-12-23(21)26)14-24(29)27(2)20-9-7-13-28(17-20)16-18-8-3-5-11-22(18)25/h3-6,8,10-12,15,20H,7,9,13-14,16-17H2,1-2H3
• InChIKey: SVLCIWUIBYZLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(1-methylindol-3-yl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-(1-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9593034
• LogD (pH = 7.4): 3.58576
• Log P: 3.9252257
• 摩尔折射率: 115.0237 cm^3
• 极化性: 45.123512 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.58
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5