2-[methyl(2-methylpropyl)amino]-2-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetic acid

• ChemBase编号: 565168
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(C(N(CC(C)C)C)C(=O)O)ccc1
• Canonical SMILES: CC(CN(C(c1cccc(c1)C(=O)N1CCC(CC1)C)C(=O)O)C)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)13-21(4)18(20(24)25)16-6-5-7-17(12-16)19(23)22-10-8-15(3)9-11-22/h5-7,12,14-15,18H,8-11,13H2,1-4H3,(H,24,25)
• InChIKey: WSIXHLYEKKIVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-methylpropyl)amino]-2-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetic acid
• IUPAC传统名: [methyl(2-methylpropyl)amino][3-(4-methylpiperidine-1-carbonyl)phenyl]acetic acid
• 别名: [isobutyl(methyl)amino]{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4205762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5540775
• LogD (pH = 7.4): 0.5518977
• Log P: 0.554037
• 摩尔折射率: 99.7372 cm^3
• 极化性: 38.401657 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.95
• LOG S: -6.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6