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

• ChemBase ID: 577919
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(N2CCN(C=O)CCC2)CC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H34N4O2/c31-21-28-15-4-16-29(20-19-28)25-13-17-30(18-14-25)24-10-8-23(9-11-24)27-26(32)12-7-22-5-2-1-3-6-22/h1-3,5-6,8-11,21,25H,4,7,12-20H2,(H,27,32)
• InChIKey: ODCIKCGFNFMPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(4-formyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-3-phenylpropanamide
• IUPAC Traditional name: N-{4-[4-(4-formyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl}-3-phenylpropanamide
• Synonyms: N-{4-[4-(4-formyl-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): -0.35727376
• LogD (pH = 7.4): 1.3331286
• Log P: 2.7099895
• Molar Refractivity: 130.8198 cm^3
• Polarizability: 49.321186 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: 2.41
• LOG S: -4.4
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6