1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase ID: 325714
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)CCOc2ccccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-25-19-11-9-17(10-12-19)22-18-6-5-14-23(16-18)21(24)13-15-26-20-7-3-2-4-8-20/h2-4,7-12,18,22H,5-6,13-16H2,1H3
• InChIKey: YGZPWQORMDQJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one
• Synonyms: N-(4-methoxyphenyl)-1-(3-phenoxypropanoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.422163
• LogD (pH = 7.4): 2.7471433
• Log P: 2.7533724
• Molar Refractivity: 102.878 cm^3
• Polarizability: 39.46861 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -4.17
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6