ethyl 4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate

• ChemBase ID: 443863
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C)CC1CC1
• InChI: InChI=1S/C23H29NO4/c1-4-27-22(26)23(14-17-6-7-17)9-11-24(12-10-23)21(25)20-16(3)18-8-5-15(2)13-19(18)28-20/h5,8,13,17H,4,6-7,9-12,14H2,1-3H3
• InChIKey: RMCYARMALSWYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(cyclopropylmethyl)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.221463
• LogD (pH = 7.4): 4.221463
• Log P: 4.221463
• Molar Refractivity: 108.0798 cm^3
• Polarizability: 42.477226 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.24
• LOG S: -6.08
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4