3-[1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 510187
• Molecular Formular: C26H35N3O
• Molecular Mass: 405.5756
• Monoisotopic Mass: 405.27801276
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(N(c4ccccc4)C)cc3)CC2)CCCC1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C26H35N3O/c1-27(24-7-3-2-4-8-24)25-12-9-23(10-13-25)21-28-19-15-22(16-20-28)11-14-26(30)29-17-5-6-18-29/h2-4,7-10,12-13,22H,5-6,11,14-21H2,1H3
• InChIKey: BECKAPWDBSXPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: N-methyl-4-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)-N-phenylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9998019
• LogD (pH = 7.4): 2.4174716
• Log P: 4.3307323
• Molar Refractivity: 124.6982 cm^3
• Polarizability: 48.152946 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.35
• LOG S: -5.09
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7