[(3-{2-[1-(2,4-dimethoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine

• ChemBase ID: 414380
• Molecular Formular: C34H39N3O4
• Molecular Mass: 553.69116
• Monoisotopic Mass: 553.29405674
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCCCC1CCOc1cccc(c1)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C34H39N3O4/c1-36(24-27-11-7-10-26-12-8-18-35-33(26)27)23-25-9-6-14-30(21-25)41-20-17-28-13-4-5-19-37(28)34(38)31-16-15-29(39-2)22-32(31)40-3/h6-12,14-16,18,21-22,28H,4-5,13,17,19-20,23-24H2,1-3H3
• InChIKey: ZBTHVDIHGHVTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{2-[1-(2,4-dimethoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• IUPAC Traditional name: [(3-{2-[1-(2,4-dimethoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• Synonyms: (3-{2-[1-(2,4-dimethoxybenzoyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4020178
• LogD (pH = 7.4): 4.1212096
• Log P: 5.393563
• Molar Refractivity: 162.1626 cm^3
• Polarizability: 63.91088 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.53
• LOG S: -5.55
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 9