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

• ChemBase ID: 683438
• Molecular Formular: C23H27ClN4O
• Molecular Mass: 410.93968
• Monoisotopic Mass: 410.18733918
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C23H27ClN4O/c1-17-25-21-6-2-3-7-22(21)28(17)14-12-23(29)26-20-5-4-13-27(16-20)15-18-8-10-19(24)11-9-18/h2-3,6-11,20H,4-5,12-16H2,1H3,(H,26,29)
• InChIKey: REFNZGXFUSIEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.084337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1356765
• LogD (pH = 7.4): 3.3016531
• Log P: 3.5507011
• Molar Refractivity: 116.4565 cm^3
• Polarizability: 46.446606 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.59
• LOG S: -5.03
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6