ethyl 4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 370302
• Molecular Formular: C22H33NO3
• Molecular Mass: 359.50232
• Monoisotopic Mass: 359.24604392
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2c(c(c(cc2)OC)C)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1C)C)OC)CC1CC1
• InChI: InChI=1S/C22H33NO3/c1-5-26-21(24)22(14-18-6-7-18)10-12-23(13-11-22)15-19-8-9-20(25-4)17(3)16(19)2/h8-9,18H,5-7,10-15H2,1-4H3
• InChIKey: YBOYCGVUOLHOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(cyclopropylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8016369
• LogD (pH = 7.4): 3.5617774
• Log P: 4.628072
• Molar Refractivity: 105.4953 cm^3
• Polarizability: 41.14777 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.87
• LOG S: -3.7
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5