2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]ethyl]-N-methylacetamide

• ChemBase编号: 443299
• 分子式: C28H35FN4O2
• 平均质量: 478.6015032
• 单一同位素质量: 478.2744046
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(C(N(C(=O)CN(C)C)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC(N(C(=O)CN(C)C)C)C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C28H35FN4O2/c1-30(2)19-27(34)32(4)25(17-20-9-11-23(29)12-10-20)21-13-15-33(16-14-21)28(35)26-18-22-7-5-6-8-24(22)31(26)3/h5-12,18,21,25H,13-17,19H2,1-4H3
• InChIKey: MXMNYCWWXCFJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]ethyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-[1-(1-methylindole-2-carbonyl)piperidin-4-yl]ethyl]-N-methylacetamide
• 别名: N~1~-(2-(4-fluorophenyl)-1-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}ethyl)-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3447129
• LogD (pH = 7.4): 2.9816267
• Log P: 3.3350804
• 摩尔折射率: 138.014 cm^3
• 极化性: 53.479176 Å^3
• 极化表面积: 48.79 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.53
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 6