N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-2-(piperidin-1-yl)acetamide

• ChemBase ID: 448709
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: N1(Cc2ccc(OC(CNC(=O)CN3CCCCC3)C)cc2)CCC(CC1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)CN1CCCCC1
• InChI: InChI=1S/C28H39N3O2/c1-23(20-29-28(32)22-30-16-6-3-7-17-30)33-27-12-10-24(11-13-27)21-31-18-14-26(15-19-31)25-8-4-2-5-9-25/h2,4-5,8-13,23,26H,3,6-7,14-22H2,1H3,(H,29,32)
• InChIKey: OCUHIHVSKFTXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-2-(piperidin-1-yl)acetamide
• IUPAC Traditional name: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-2-(piperidin-1-yl)acetamide
• Synonyms: N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)-2-(1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3667965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0154672
• LogD (pH = 7.4): 2.2353046
• Log P: 4.208463
• Molar Refractivity: 135.2329 cm^3
• Polarizability: 52.814564 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.63
• LOG S: -4.49
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9