2-[1-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)formamido]acetic acid

• ChemBase ID: 547917
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CC(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C1CCN(CC1)C)CC(=O)O)C
• InChI: InChI=1S/C16H26N4O3/c1-4-7-19-10-14(12(2)17-19)16(23)20(11-15(21)22)13-5-8-18(3)9-6-13/h10,13H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: PEJVGQXHEBNIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)formamido]acetic acid
• IUPAC Traditional name: [1-(3-methyl-1-propylpyrazol-4-yl)-N-(1-methylpiperidin-4-yl)formamido]acetic acid
• Synonyms: N-(1-methyl-4-piperidinyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4633842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5175548
• LogD (pH = 7.4): -2.5475302
• Log P: -2.516245
• Molar Refractivity: 99.233 cm^3
• Polarizability: 33.271736 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.03
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6