N-cyclopropyl-3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 861604
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c1(oc(c(c1)C)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1oc(c(c1)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H30N2O4/c1-15-12-20(28-16(15)2)14-25-10-8-19(9-11-25)29-22-13-17(4-7-21(22)27-3)23(26)24-18-5-6-18/h4,7,12-13,18-19H,5-6,8-11,14H2,1-3H3,(H,24,26)
• InChIKey: PPGSLRIXEVDILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• Synonyms: N-cyclopropyl-3-({1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25001287
• LogD (pH = 7.4): 2.0147462
• Log P: 2.722293
• Molar Refractivity: 112.8162 cm^3
• Polarizability: 42.989334 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -4.76
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6