ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxylate

• ChemBase ID: 331650
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: n1n(ccc1)CCCN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C23H33N3O2/c1-2-28-22(27)23(12-6-11-21-9-4-3-5-10-21)13-19-25(20-14-23)16-8-18-26-17-7-15-24-26/h3-5,7,9-10,15,17H,2,6,8,11-14,16,18-20H2,1H3
• InChIKey: RODAFQNWHUUBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(3-phenylpropyl)-1-[3-(pyrazol-1-yl)propyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9416347
• LogD (pH = 7.4): 2.5861201
• Log P: 4.079047
• Molar Refractivity: 124.1445 cm^3
• Polarizability: 43.923294 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.09
• LOG S: -4.65
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9