N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase ID: 340527
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC2OCCOC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1OCCOC1)CCCCc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c31-27(9-5-4-8-22-6-2-1-3-7-22)29-24-10-12-25(13-11-24)30-16-14-23(15-17-30)28-20-26-21-32-18-19-33-26/h1-3,6-7,10-13,23,26,28H,4-5,8-9,14-21H2,(H,29,31)
• InChIKey: XDOCAHLMGXWFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• IUPAC Traditional name: N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• Synonyms: N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]-1-piperidinyl}phenyl)-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7204533
• LogD (pH = 7.4): 1.6529561
• Log P: 3.925095
• Molar Refractivity: 133.8191 cm^3
• Polarizability: 51.261765 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -5.62
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 10