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

• ChemBase编号: 758559
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1(Cc2ccc(C(=O)OC)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H29FN2O3/c1-30-24(29)20-11-8-19(9-12-20)17-27-14-4-5-18(16-27)10-13-23(28)26-15-21-6-2-3-7-22(21)25/h2-3,6-9,11-12,18H,4-5,10,13-17H2,1H3,(H,26,28)
• InChIKey: XCCDXSTZBRJOOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.910631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9918033
• LogD (pH = 7.4): 2.7093396
• Log P: 3.9862626
• 摩尔折射率: 115.6549 cm^3
• 极化性: 44.411144 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8