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

• ChemBase ID: 410368
• Molecular Formular: C35H41N3O5
• Molecular Mass: 583.71714
• Monoisotopic Mass: 583.30462143
• SMILES: c1(C(=O)N2C(CCOc3cc(CN(Cc4c5ncccc5ccc4)C)ccc3)CCCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCCCC1CCOc1cccc(c1)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C35H41N3O5/c1-37(24-27-12-8-11-26-13-9-19-36-32(26)27)23-25-10-7-15-29(22-25)43-21-18-28-14-5-6-20-38(28)35(39)30-16-17-31(40-2)34(42-4)33(30)41-3/h7-13,15-17,19,22,28H,5-6,14,18,20-21,23-24H2,1-4H3
• InChIKey: NTJCENNQVAJCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.2443466
• LogD (pH = 7.4): 3.9635384
• Log P: 5.2358913
• Molar Refractivity: 168.6258 cm^3
• Polarizability: 66.41666 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.78
• LOG S: -5.67
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 9