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

• ChemBase ID: 499773
• Molecular Formular: C29H34N2O3
• Molecular Mass: 458.59186
• Monoisotopic Mass: 458.25694296
• SMILES: C(=O)(NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NCC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C29H34N2O3/c1-22(20-30-29(32)26-10-14-27(33-2)15-11-26)34-28-12-8-23(9-13-28)21-31-18-16-25(17-19-31)24-6-4-3-5-7-24/h3-15,22,25H,16-21H2,1-2H3,(H,30,32)
• InChIKey: AEPIYIWIORWVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9675721
• LogD (pH = 7.4): 3.5659275
• Log P: 5.1631017
• Molar Refractivity: 136.7956 cm^3
• Polarizability: 52.85185 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.8
• LOG S: -6.26
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8