N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase ID: 843392
• Molecular Formular: C26H34N2OS
• Molecular Mass: 422.62596
• Monoisotopic Mass: 422.23918472
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(CC2CC=CCC2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1
• InChI: InChI=1S/C26H34N2OS/c1-27(26(29)24-14-17-30-20-24)25(18-21-8-4-2-5-9-21)23-12-15-28(16-13-23)19-22-10-6-3-7-11-22/h2-6,8-9,14,17,20,22-23,25H,7,10-13,15-16,18-19H2,1H3
• InChIKey: DOJSIIQNOGLQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 48.882442 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8966678
• LogD (pH = 7.4): 2.7321103
• Log P: 5.36435
• Molar Refractivity: 128.2041 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0
• Log P: 4.93
• LOG S: -4.96