1-(2-chloropyridine-4-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 401288
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H24ClN3O/c1-14(2)15-5-7-17(8-6-15)23-18-4-3-11-24(13-18)20(25)16-9-10-22-19(21)12-16/h5-10,12,14,18,23H,3-4,11,13H2,1-2H3
• InChIKey: QTQURQGWNNWEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-4-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: 1-(2-chloropyridine-4-carbonyl)-N-(4-isopropylphenyl)piperidin-3-amine
• Synonyms: 1-(2-chloroisonicotinoyl)-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.762375
• LogD (pH = 7.4): 3.8614383
• Log P: 3.8628604
• Molar Refractivity: 104.3238 cm^3
• Polarizability: 38.851925 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.08
• LOG S: -5.76
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3