N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 440151
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C28H39N3O2/c1-21-8-2-3-9-23(21)16-19-30-17-14-22(15-18-30)20-31(24-10-4-5-11-24)28(32)27-25-12-6-7-13-26(25)33-29-27/h2-3,8-9,22,24H,4-7,10-20H2,1H3
• InChIKey: ANYRNAKOWGBFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.286973
• LogD (pH = 7.4): 3.7258801
• Log P: 5.606646
• Molar Refractivity: 134.6046 cm^3
• Polarizability: 50.92599 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -5.48
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7