N-cyclopropyl-3-[1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-3-yl]propanamide

• ChemBase ID: 858366
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: N1(Cc2ccc(N(c3ccccc3)C)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C25H33N3O/c1-27(23-7-3-2-4-8-23)24-14-9-21(10-15-24)19-28-17-5-6-20(18-28)11-16-25(29)26-22-12-13-22/h2-4,7-10,14-15,20,22H,5-6,11-13,16-19H2,1H3,(H,26,29)
• InChIKey: WCFIEXLQFBUCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-3-yl]propanamide
• Synonyms: N-cyclopropyl-3-(1-{4-[methyl(phenyl)amino]benzyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.939355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0121751
• LogD (pH = 7.4): 2.5737133
• Log P: 4.2447767
• Molar Refractivity: 119.3947 cm^3
• Polarizability: 46.307236 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.2
• LOG S: -5.48
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8