4-(2-methoxyphenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 420187
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(n(ccn1)CCC)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-3-11-23-14-10-21-18(23)15-22-12-8-20(9-13-22,19(24)25)27-17-7-5-4-6-16(17)26-2/h4-7,10,14H,3,8-9,11-13,15H2,1-2H3,(H,24,25)
• InChIKey: AOOJXENEEUEEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9609501
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04287842
• LogD (pH = 7.4): -0.46630323
• Log P: 0.03684903
• Molar Refractivity: 101.6236 cm^3
• Polarizability: 39.590885 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -6.26
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8