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

• ChemBase编号: 531968
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H25FN2O3/c1-24-18(23)10-4-9-17(22)20-15-7-5-11-21(13-15)12-14-6-2-3-8-16(14)19/h2-3,6,8,15H,4-5,7,9-13H2,1H3,(H,20,22)
• InChIKey: LJLRMYJTFNGZQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.966763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18606734
• LogD (pH = 7.4): 1.7172412
• Log P: 1.9600973
• 摩尔折射率: 89.6853 cm^3
• 极化性: 34.880375 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7