N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase ID: 675090
• Molecular Formular: C23H27ClN4O2
• Molecular Mass: 426.93908
• Monoisotopic Mass: 426.1822538
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C23H27ClN4O2/c24-18-9-7-17(8-10-18)14-27-12-3-4-19(15-27)25-23(30)11-13-28-21-6-2-1-5-20(21)26-22(28)16-29/h1-2,5-10,19,29H,3-4,11-16H2,(H,25,30)
• InChIKey: PTGYBHKEOCKVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9498778
• LogD (pH = 7.4): 2.507384
• Log P: 2.733453
• Molar Refractivity: 118.1587 cm^3
• Polarizability: 47.133583 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.28
• LOG S: -4.21
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7