methyl 4-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}carbamoyl)benzoate

• ChemBase ID: 377960
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(NC1CN(Cc2cc(OC)ccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-20-7-3-5-16(13-20)14-24-12-4-6-19(15-24)23-21(25)17-8-10-18(11-9-17)22(26)28-2/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,23,25)
• InChIKey: QBAGPNAAABXOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}carbamoyl)benzoate
• IUPAC Traditional name: methyl 4-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}carbamoyl)benzoate
• Synonyms: methyl 4-({[1-(3-methoxybenzyl)-3-piperidinyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0376025
• LogD (pH = 7.4): 2.7038517
• Log P: 3.10205
• Molar Refractivity: 108.3645 cm^3
• Polarizability: 41.536003 Å^3
• Polar Surface Area: 67.87 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: 3.83
• LOG S: -4.05
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5