N-{2-[4-(dimethylamino)phenyl]ethyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 405927
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N1(CC(CCC(=O)NCCc2ccc(N(C)C)cc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H31N3O/c1-21(2)18-9-6-16(7-10-18)12-13-20-19(23)11-8-17-5-4-14-22(3)15-17/h6-7,9-10,17H,4-5,8,11-15H2,1-3H3,(H,20,23)
• InChIKey: VLYVQYBQZGDJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(dimethylamino)phenyl]ethyl}-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-{2-[4-(dimethylamino)phenyl]ethyl}-3-(1-methylpiperidin-3-yl)propanamide
• Synonyms: N-{2-[4-(dimethylamino)phenyl]ethyl}-3-(1-methyl-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.313961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8325107
• LogD (pH = 7.4): 0.816267
• Log P: 2.5123155
• Molar Refractivity: 97.9842 cm^3
• Polarizability: 37.42624 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.46
• LOG S: -3.62
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7