ethyl 1-(1H-imidazol-4-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 595315
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: n1c(c[nH]c1)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H29N3O2/c1-2-26-20(25)21(10-6-9-18-7-4-3-5-8-18)11-13-24(14-12-21)16-19-15-22-17-23-19/h3-5,7-8,15,17H,2,6,9-14,16H2,1H3,(H,22,23)
• InChIKey: HHCYJCNPYMWEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0419316
• LogD (pH = 7.4): 3.3065686
• Log P: 3.4769814
• Molar Refractivity: 103.3319 cm^3
• Polarizability: 40.321365 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.68
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7