N-[4-(4-{[2-(2-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase ID: 765070
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(CC1)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C29H35N3O2/c1-34-28-10-6-5-9-24(28)17-20-30-25-18-21-32(22-19-25)27-14-12-26(13-15-27)31-29(33)16-11-23-7-3-2-4-8-23/h2-10,12-15,25,30H,11,16-22H2,1H3,(H,31,33)
• InChIKey: VUQSXJBQLCDYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(2-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC Traditional name: N-[4-(4-{[2-(2-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• Synonyms: N-[4-(4-{[2-(2-methoxyphenyl)ethyl]amino}-1-piperidinyl)phenyl]-3-phenylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 2
• Log P: 4.79
• LOG S: -6.92

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 15.778092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8719317
• LogD (pH = 7.4): 2.574544
• Log P: 5.09713
• Molar Refractivity: 140.6597 cm^3
• Polarizability: 53.540752 Å^3
• Polar Surface Area: 53.6 Å^2