ethyl 4-(cyclopropylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 391569
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(c1)cccn2)CC1CC1
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(15-17-5-6-17)9-12-24(13-10-22)16-18-7-8-20-19(14-18)4-3-11-23-20/h3-4,7-8,11,14,17H,2,5-6,9-10,12-13,15-16H2,1H3
• InChIKey: DZKAZZCDWQHFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(cyclopropylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(cyclopropylmethyl)-1-(quinolin-6-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(cyclopropylmethyl)-1-(6-quinolinylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1101162
• LogD (pH = 7.4): 2.8876393
• Log P: 3.9165547
• Molar Refractivity: 102.871 cm^3
• Polarizability: 41.747276 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -3.67
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5