N-(3-methoxyphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 413597
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(c2ncccc2ccc1)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H29N3O2/c1-30-23-9-3-8-22(17-23)27-24(29)11-10-19-12-15-28(16-13-19)18-21-6-2-5-20-7-4-14-26-25(20)21/h2-9,14,17,19H,10-13,15-16,18H2,1H3,(H,27,29)
• InChIKey: AINACAMPHRZXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methoxyphenyl)-3-[1-(8-quinolinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6865674
• LogD (pH = 7.4): 2.0194921
• Log P: 4.0552087
• Molar Refractivity: 120.8205 cm^3
• Polarizability: 47.666878 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -4.83
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6