4-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 695315
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-23(13-16-4-2-10-22-12-16)15-20(25)24-11-3-5-19(14-24)17-6-8-18(9-7-17)21(26)27/h2,4,6-10,12,19H,3,5,11,13-15H2,1H3,(H,26,27)
• InChIKey: MIRQVKPBWNQYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-{1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0975757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6052358
• LogD (pH = 7.4): -1.1920983
• Log P: -0.6207858
• Molar Refractivity: 104.1088 cm^3
• Polarizability: 39.92257 Å^3
• Polar Surface Area: 73.74 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: 2.54
• LOG S: -2.75
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6