N-cyclopropyl-4-methoxy-3-{[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 345394
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)N1CCCC1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N3O4/c1-27-18-7-4-15(20(25)22-16-5-6-16)14-19(18)28-17-8-12-24(13-9-17)21(26)23-10-2-3-11-23/h4,7,14,16-17H,2-3,5-6,8-13H2,1H3,(H,22,25)
• InChIKey: JVENJOQBKOBMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-{[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-{[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-{[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97108823
• LogD (pH = 7.4): 0.9710887
• Log P: 0.9710887
• Molar Refractivity: 105.9041 cm^3
• Polarizability: 40.489162 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.41
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5