1-(2,6-dimethoxypyridine-3-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 688571
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)16-7-9-17(10-8-16)23-18-6-5-13-25(14-18)22(26)19-11-12-20(27-3)24-21(19)28-4/h7-12,15,18,23H,5-6,13-14H2,1-4H3
• InChIKey: CHIBIAOORUSWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethoxypyridine-3-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: 1-(2,6-dimethoxypyridine-3-carbonyl)-N-(4-isopropylphenyl)piperidin-3-amine
• Synonyms: 1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8117232
• LogD (pH = 7.4): 3.910789
• Log P: 3.912211
• Molar Refractivity: 112.0111 cm^3
• Polarizability: 41.969734 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -6.05
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3