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

• ChemBase ID: 619135
• Molecular Formular: C26H39N3O2
• Molecular Mass: 425.60676
• Monoisotopic Mass: 425.3042275
• SMILES: C(=O)(N(C(C1CCN(C(=O)CC2=CCCCC2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)CC1=CCCCC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H39N3O2/c1-27(2)20-26(31)28(3)24(18-21-10-6-4-7-11-21)23-14-16-29(17-15-23)25(30)19-22-12-8-5-9-13-22/h4,6-7,10-12,23-24H,5,8-9,13-20H2,1-3H3
• InChIKey: VYDLCZDWZKUPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide
• IUPAC Traditional name: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide
• Synonyms: N~1~-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N~1~,N~2~,N~2~-trimethylglycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.001921
• LogD (pH = 7.4): 2.6388354
• Log P: 2.992289
• Molar Refractivity: 127.8937 cm^3
• Polarizability: 49.414402 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -3.15
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7