3-chloro-N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)benzamide

• ChemBase ID: 408492
• Molecular Formular: C24H31ClN2O3
• Molecular Mass: 430.96754
• Monoisotopic Mass: 430.20232054
• SMILES: N1(Cc2cc(c(cc2)OCCCNC(=O)c2cc(Cl)ccc2)OC)CC(CCC1)C
• Canonical SMILES: COc1cc(ccc1OCCCNC(=O)c1cccc(c1)Cl)CN1CCCC(C1)C
• InChI: InChI=1S/C24H31ClN2O3/c1-18-6-4-12-27(16-18)17-19-9-10-22(23(14-19)29-2)30-13-5-11-26-24(28)20-7-3-8-21(25)15-20/h3,7-10,14-15,18H,4-6,11-13,16-17H2,1-2H3,(H,26,28)
• InChIKey: QAHHUZFMSQMGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)benzamide
• IUPAC Traditional name: 3-chloro-N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)benzamide
• Synonyms: 3-chloro-N-(3-{2-methoxy-4-[(3-methyl-1-piperidinyl)methyl]phenoxy}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.573503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3210832
• LogD (pH = 7.4): 3.0228882
• Log P: 4.3546805
• Molar Refractivity: 121.875 cm^3
• Polarizability: 47.02358 Å^3
• Polar Surface Area: 50.8 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: 5.44
• LOG S: -5.78
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8