methyl 6-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)carbamoyl)pyridine-3-carboxylate

• ChemBase编号: 690579
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H24FN3O3/c1-24(20(26)19-10-9-15(12-23-19)21(27)28-2)17-7-5-11-25(14-17)13-16-6-3-4-8-18(16)22/h3-4,6,8-10,12,17H,5,7,11,13-14H2,1-2H3
• InChIKey: DKQGIKZIXMFYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)carbamoyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)carbamoyl)pyridine-3-carboxylate
• 别名: methyl 6-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1149846
• LogD (pH = 7.4): 2.590783
• Log P: 2.7942772
• 摩尔折射率: 104.4855 cm^3
• 极化性: 39.657024 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.04
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5