N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase ID: 816638
• Molecular Formular: C27H40N2O2
• Molecular Mass: 424.6187
• Monoisotopic Mass: 424.30897853
• SMILES: N(C(=O)C1CCCCC1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCCC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H40N2O2/c30-27(22-7-2-1-3-8-22)29(20-26-11-6-16-31-26)19-21-12-14-28(15-13-21)25-17-23-9-4-5-10-24(23)18-25/h4-5,9-10,21-22,25-26H,1-3,6-8,11-20H2
• InChIKey: MNZHCPLOVPKGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.158172
• LogD (pH = 7.4): 2.4242616
• Log P: 4.5493517
• Molar Refractivity: 126.3327 cm^3
• Polarizability: 49.36685 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.59
• LOG S: -4.8
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6