N-cyclopentyl-4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutanamide

• ChemBase ID: 731720
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H30N2O3/c1-16-5-4-8-19(15-16)26-18-11-13-23(14-12-18)21(25)10-9-20(24)22-17-6-2-3-7-17/h4-5,8,15,17-18H,2-3,6-7,9-14H2,1H3,(H,22,24)
• InChIKey: ZVZCPIIKUVDQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: N-cyclopentyl-4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutanamide
• Synonyms: N-cyclopentyl-4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1789944
• LogD (pH = 7.4): 2.1789944
• Log P: 2.1789944
• Molar Refractivity: 101.3101 cm^3
• Polarizability: 39.5121 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -4.0
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6