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

• ChemBase编号: 617671
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H25FN2O3/c1-24(21(26)16-9-11-17(12-10-16)22(27)28-2)19-7-5-13-25(15-19)14-18-6-3-4-8-20(18)23/h3-4,6,8-12,19H,5,7,13-15H2,1-2H3
• InChIKey: PKUFDQQSAMGBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8309808
• LogD (pH = 7.4): 3.373751
• Log P: 3.6260993
• 摩尔折射率: 107.0144 cm^3
• 极化性: 40.5231 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5