3-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 676633
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1nc2c([nH]1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C24H28N4O3/c1-30-21-9-6-16(24(29)25-17-7-8-17)14-22(21)31-18-10-12-28(13-11-18)15-23-26-19-4-2-3-5-20(19)27-23/h2-6,9,14,17-18H,7-8,10-13,15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: GTHSXSRPGRBLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• IUPAC Traditional name: 3-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• Synonyms: 3-{[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]oxy}-N-cyclopropyl-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98986405
• LogD (pH = 7.4): 2.210347
• Log P: 2.3084881
• Molar Refractivity: 118.4719 cm^3
• Polarizability: 46.906174 Å^3
• Polar Surface Area: 79.48 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: 2.36
• LOG S: -4.63
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6