methyl 4-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}butanoate

• ChemBase编号: 494681
• 分子式: C23H36FN3O3
• 平均质量: 421.5486432
• 单一同位素质量: 421.27407025
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)CCCC(=O)OC)CCN(C)C)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C23H36FN3O3/c1-25(2)14-15-27(22(28)11-6-12-23(29)30-3)17-19-8-7-13-26(16-19)18-20-9-4-5-10-21(20)24/h4-5,9-10,19H,6-8,11-18H2,1-3H3
• InChIKey: JKSURTGOKNTPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}butanoate
• 别名: methyl 5-([2-(dimethylamino)ethyl]{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}amino)-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.127821
• LogD (pH = 7.4): 0.39683646
• Log P: 2.2471724
• 摩尔折射率: 117.5411 cm^3
• 极化性: 45.59113 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10