N-cyclopropyl-3-({1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 381682
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3c(cc(cc3)OC)O)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC(CC1)Oc1cc(ccc1OC)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N2O5/c1-29-20-7-3-17(21(27)14-20)15-26-11-9-19(10-12-26)31-23-13-16(4-8-22(23)30-2)24(28)25-18-5-6-18/h3-4,7-8,13-14,18-19,27H,5-6,9-12,15H2,1-2H3,(H,25,28)
• InChIKey: YNMGPIRALDNCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-({1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-3-({1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• Synonyms: N-cyclopropyl-3-{[1-(2-hydroxy-4-methoxybenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.088771
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3777878
• LogD (pH = 7.4): 1.328839
• Log P: 1.8244735
• Molar Refractivity: 118.6785 cm^3
• Polarizability: 45.720078 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.32
• LOG S: -4.07
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6