N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 414787
• 分子式: C26H32FN3O
• 平均质量: 421.5501832
• 单一同位素质量: 421.25294088
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C26H32FN3O/c1-18-10-11-24-22(15-18)19(2)25(28-24)26(31)29(3)16-20-7-6-13-30(17-20)14-12-21-8-4-5-9-23(21)27/h4-5,8-11,15,20,28H,6-7,12-14,16-17H2,1-3H3
• InChIKey: HFHNPHMZHOPCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9820229
• LogD (pH = 7.4): 3.6897576
• Log P: 5.001644
• 摩尔折射率: 125.7305 cm^3
• 极化性: 48.45169 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.25
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6