6-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 739739
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-13-4-5-16(18(22)23)17(20-13)21-9-6-15(7-10-21)24-12-14-3-2-8-19-11-14/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: RHHBMXWZMKXFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-methyl-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6540198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4603878
• LogD (pH = 7.4): -0.78444153
• Log P: -0.43804651
• Molar Refractivity: 91.4221 cm^3
• Polarizability: 34.38068 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -1.37
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5