N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide

• ChemBase ID: 469558
• Molecular Formular: C27H34N2O2S
• Molecular Mass: 450.63606
• Monoisotopic Mass: 450.23409934
• SMILES: C(=O)(N(C(C1CCN(C(=O)CC2=CCCCC2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C27H34N2O2S/c1-28(27(31)25-13-8-18-32-25)24(19-21-9-4-2-5-10-21)23-14-16-29(17-15-23)26(30)20-22-11-6-3-7-12-22/h2,4-5,8-11,13,18,23-24H,3,6-7,12,14-17,19-20H2,1H3
• InChIKey: LFRDKIJVLUMABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• Synonyms: N-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.867846
• LogD (pH = 7.4): 4.8678465
• Log P: 4.8678465
• Molar Refractivity: 132.0251 cm^3
• Polarizability: 50.396202 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.9
• LOG S: -5.86
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7