2-[(4-phenylazepan-1-yl)methyl]pyridine-3-carboxylic acid

• ChemBase ID: 339714
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1(c(CN2CCC(c3ccccc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(23)17-9-4-11-20-18(17)14-21-12-5-8-16(10-13-21)15-6-2-1-3-7-15/h1-4,6-7,9,11,16H,5,8,10,12-14H2,(H,22,23)
• InChIKey: NKLRNEYBRAFXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-phenylazepan-1-yl)methyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(4-phenylazepan-1-yl)methyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(4-phenylazepan-1-yl)methyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1474304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42207775
• LogD (pH = 7.4): 0.40013722
• Log P: 0.42249885
• Molar Refractivity: 90.5644 cm^3
• Polarizability: 34.95989 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.51
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4