N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 553883
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: c1(c2ncccc2ccc1)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H33N3O3/c1-32-24-12-11-22(25(16-24)33-2)17-29-26(31)13-10-20-6-5-15-30(18-20)19-23-8-3-7-21-9-4-14-28-27(21)23/h3-4,7-9,11-12,14,16,20H,5-6,10,13,15,17-19H2,1-2H3,(H,29,31)
• InChIKey: YKDNCLGCGCSJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(8-quinolinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.486763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37916768
• LogD (pH = 7.4): 1.8471758
• Log P: 3.6823957
• Molar Refractivity: 130.2609 cm^3
• Polarizability: 52.0137 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -4.53
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7