2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetic acid

• ChemBase编号: 330830
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(c1cc(CCN2CC(CN(CC(=O)O)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC(=O)O)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-22(13-17(24)25)11-15-5-3-8-23(12-15)9-7-14-4-2-6-16(10-14)18(19,20)21/h2,4,6,10,15H,3,5,7-9,11-13H2,1H3,(H,24,25)
• InChIKey: LZUSFHNQIPKRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetic acid
• IUPAC传统名: {methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}acetic acid
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]glycine

理论计算性质

JChem

• Acid pKa: 1.9450736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0172117
• LogD (pH = 7.4): -0.2674261
• Log P: 0.3125544
• 摩尔折射率: 91.5843 cm^3
• 极化性: 34.385277 Å^3
• 极化表面积: 43.78 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: 3.05
• LOG S: -6.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8