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

• ChemBase ID: 323273
• Molecular Formular: C27H38N2O2
• Molecular Mass: 422.60282
• Monoisotopic Mass: 422.29332847
• SMILES: N(C(=O)C1=CCCCC1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1=CCCCC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H38N2O2/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/h4-5,7,9-10,21,25-26H,1-3,6,8,11-20H2
• InChIKey: ZQKFXYOMFQZKOM-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)cyclohex-1-ene-1-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohex-1-ene-1-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0085603
• LogD (pH = 7.4): 2.2746494
• Log P: 4.3997397
• Molar Refractivity: 127.2086 cm^3
• Polarizability: 49.12835 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: 4.79
• LOG S: -4.98
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6