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

• ChemBase编号: 670256
• 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(N(C(=O)CCC(=O)OC)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H25FN2O3/c1-20(17(22)9-10-18(23)24-2)15-7-5-11-21(13-15)12-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-13H2,1-2H3
• InChIKey: AAOWGEMMPYPNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22988725
• LogD (pH = 7.4): 1.3979471
• Log P: 1.7392048
• 摩尔折射率: 89.981 cm^3
• 极化性: 34.880375 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6