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

• ChemBase ID: 559647
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H29N3O2/c1-15(24)21-18-5-2-17(3-6-18)14-23-12-10-16(11-13-23)4-9-20(25)22-19-7-8-19/h2-3,5-6,16,19H,4,7-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: BASMTBYCUNOINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3414545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5085982
• LogD (pH = 7.4): 0.033594556
• Log P: 1.7409317
• Molar Refractivity: 100.9518 cm^3
• Polarizability: 38.57906 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -3.52
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7