2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 439691
• 分子式: C26H31F2N3O
• 平均质量: 439.5406464
• 单一同位素质量: 439.24351907
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C26H31F2N3O/c1-18-23(22-4-3-5-24(28)26(22)29-18)16-25(32)30(2)17-20-11-14-31(15-12-20)13-10-19-6-8-21(27)9-7-19/h3-9,20,29H,10-17H2,1-2H3
• InChIKey: UPFSEACXURRGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.584076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.163188
• LogD (pH = 7.4): 2.7812922
• Log P: 4.335672
• 摩尔折射率: 125.2869 cm^3
• 极化性: 48.37422 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.15
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7