N-cyclopropyl-3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 751979
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-22(2)18-10-6-16(7-11-18)20(25)23-13-3-4-15(14-23)5-12-19(24)21-17-8-9-17/h6-7,10-11,15,17H,3-5,8-9,12-14H2,1-2H3,(H,21,24)
• InChIKey: SDIUTPMCXYVBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[4-(dimethylamino)benzoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.577012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0418253
• LogD (pH = 7.4): 2.0457642
• Log P: 2.0458145
• Molar Refractivity: 100.7695 cm^3
• Polarizability: 37.989513 Å^3
• Polar Surface Area: 52.65 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 1.38
• LOG S: -4.64
• Polar Surface Area: 52.65 Å^2