N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-dimethoxyphenyl)propanamide

• ChemBase ID: 557692
• Molecular Formular: C23H29ClN2O3
• Molecular Mass: 416.94096
• Monoisotopic Mass: 416.18667048
• SMILES: N1(CC(NC(=O)CCc2cc(c(cc2)OC)OC)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(CCC(=O)NC2CCCN(C2)Cc2ccc(cc2)Cl)ccc1OC
• InChI: InChI=1S/C23H29ClN2O3/c1-28-21-11-7-17(14-22(21)29-2)8-12-23(27)25-20-4-3-13-26(16-20)15-18-5-9-19(24)10-6-18/h5-7,9-11,14,20H,3-4,8,12-13,15-16H2,1-2H3,(H,25,27)
• InChIKey: HPRWVGITFBBFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-dimethoxyphenyl)propanamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(3,4-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8862295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2361019
• LogD (pH = 7.4): 3.7442808
• Log P: 3.9696805
• Molar Refractivity: 116.2596 cm^3
• Polarizability: 45.396397 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -4.29
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6