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

• ChemBase ID: 627643
• Molecular Formular: C24H29ClN4O2
• Molecular Mass: 440.96566
• Monoisotopic Mass: 440.19790387
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H29ClN4O2/c1-28-21-8-4-3-7-20(21)27-23(28)16-29-13-5-6-17(15-29)9-12-24(30)26-18-10-11-22(31-2)19(25)14-18/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15-16H2,1-2H3,(H,26,30)
• InChIKey: YKLOZKJKIKSJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.6997828
• Log P: 4.162653
• Molar Refractivity: 124.7612 cm^3
• Polarizability: 48.968235 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0027933

供应商提供(Chembridge)

• Log P: 4.35
• LOG S: -5.77
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1