N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 380519
• Molecular Formular: C29H32N2O4
• Molecular Mass: 472.57538
• Monoisotopic Mass: 472.23620751
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H32N2O4/c1-21(18-30-29(32)25-9-12-27-28(17-25)34-20-33-27)35-26-10-7-22(8-11-26)19-31-15-13-24(14-16-31)23-5-3-2-4-6-23/h2-12,17,21,24H,13-16,18-20H2,1H3,(H,30,32)
• InChIKey: KZPYNMBURYZDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.584663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.748477
• LogD (pH = 7.4): 3.3468323
• Log P: 4.9440064
• Molar Refractivity: 136.0993 cm^3
• Polarizability: 52.78074 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.37
• LOG S: -5.86
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8