ethyl 4-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylate

• ChemBase ID: 354917
• Molecular Formular: C21H30FNO2
• Molecular Mass: 347.4668032
• Monoisotopic Mass: 347.22605743
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(C(Cc2ccc(F)cc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1ccc(cc1)F)C)CC1CC1
• InChI: InChI=1S/C21H30FNO2/c1-3-25-20(24)21(15-18-4-5-18)10-12-23(13-11-21)16(2)14-17-6-8-19(22)9-7-17/h6-9,16,18H,3-5,10-15H2,1-2H3
• InChIKey: XADKAGVPVNJLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(cyclopropylmethyl)-1-[2-(4-fluorophenyl)-1-methylethyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5966345
• LogD (pH = 7.4): 3.3081653
• Log P: 4.606838
• Molar Refractivity: 98.3399 cm^3
• Polarizability: 38.357548 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.64
• LOG S: -3.65
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6