1-methyl-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 335609
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C24H29N3O2/c1-17(2)29-20-10-6-8-18(14-20)24(28)19-9-7-13-27(15-19)16-23-25-21-11-4-5-12-22(21)26(23)3/h4-6,8,10-12,14,17,19H,7,9,13,15-16H2,1-3H3
• InChIKey: IEKSLUXRBGFEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-1-methyl-1,3-benzodiazole
• Synonyms: (3-isopropoxyphenyl){1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.345558
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6481144
• LogD (pH = 7.4): 3.9676025
• Log P: 4.096712
• Molar Refractivity: 115.4105 cm^3
• Polarizability: 45.97338 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.63
• LOG S: -4.31
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5