3-[4-(dimethylamino)phenyl]-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}propanamide

• ChemBase ID: 528955
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: N1(CC(CN(C(=O)CCc2ccc(N(C)C)cc2)C)CCC1)C(C)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)C(C)C)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H35N3O/c1-17(2)24-14-6-7-19(16-24)15-23(5)21(25)13-10-18-8-11-20(12-9-18)22(3)4/h8-9,11-12,17,19H,6-7,10,13-16H2,1-5H3
• InChIKey: HPLOLHHGNUZSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-N-[(1-isopropylpiperidin-3-yl)methyl]-N-methylpropanamide
• Synonyms: 3-[4-(dimethylamino)phenyl]-N-[(1-isopropyl-3-piperidinyl)methyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36679465
• LogD (pH = 7.4): 1.0584142
• Log P: 3.1063628
• Molar Refractivity: 107.3485 cm^3
• Polarizability: 41.11634 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.29
• LOG S: -4.53
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7