N-{4-[4-(4-acetyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-3-phenylpropanamide

• ChemBase ID: 716978
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(N2CCN(C(=O)C)CCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-22(32)29-16-5-17-30(21-20-29)26-14-18-31(19-15-26)25-11-9-24(10-12-25)28-27(33)13-8-23-6-3-2-4-7-23/h2-4,6-7,9-12,26H,5,8,13-21H2,1H3,(H,28,33)
• InChIKey: LLFKYBVQBZJJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(4-acetyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-3-phenylpropanamide
• IUPAC Traditional name: N-{4-[4-(4-acetyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-3-phenylpropanamide
• Synonyms: N-{4-[4-(4-acetyl-1,4-diazepan-1-yl)-1-piperidinyl]phenyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7780905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31154874
• LogD (pH = 7.4): 1.3775853
• Log P: 2.7586882
• Molar Refractivity: 135.3103 cm^3
• Polarizability: 51.164684 Å^3
• Polar Surface Area: 55.89 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: 2.5
• LOG S: -4.77
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6