N-[2-(3-methoxyphenyl)-1-[1-(quinoline-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase ID: 682606
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2nc3c(cc2)cccc3)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C29H33N3O3/c1-31(28(33)23-10-11-23)27(19-20-6-5-8-24(18-20)35-2)22-14-16-32(17-15-22)29(34)26-13-12-21-7-3-4-9-25(21)30-26/h3-9,12-13,18,22-23,27H,10-11,14-17,19H2,1-2H3
• InChIKey: VGOCAMXWCSMFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-[1-(quinoline-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-[1-(quinoline-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• Synonyms: N-{2-(3-methoxyphenyl)-1-[1-(2-quinolinylcarbonyl)-4-piperidinyl]ethyl}-N-methylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2240663
• LogD (pH = 7.4): 4.2240705
• Log P: 4.2240705
• Molar Refractivity: 135.9196 cm^3
• Polarizability: 53.753994 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -5.34
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6