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

• ChemBase ID: 748968
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nc2c([nH]1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C24H28N4O3/c1-30-18-8-9-19(24(29)25-16-6-7-16)22(14-18)31-17-10-12-28(13-11-17)15-23-26-20-4-2-3-5-21(20)27-23/h2-5,8-9,14,16-17H,6-7,10-13,15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: RHJPFAGOXIMVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9574778
• LogD (pH = 7.4): 2.2032154
• Log P: 2.3084881
• Molar Refractivity: 118.4719 cm^3
• Polarizability: 46.906757 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: 2.64
• LOG S: -4.67
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6