ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(quinolin-8-ylmethyl)amine

• ChemBase ID: 403122
• Molecular Formular: C27H35N3O
• Molecular Mass: 417.5863
• Monoisotopic Mass: 417.27801276
• SMILES: c1(c2ncccc2ccc1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cccc2c1nccc2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C27H35N3O/c1-3-29(21-25-11-5-10-24-12-6-15-28-27(24)25)19-23-9-7-16-30(20-23)17-14-22-8-4-13-26(18-22)31-2/h4-6,8,10-13,15,18,23H,3,7,9,14,16-17,19-21H2,1-2H3
• InChIKey: OFCIMLLGJKIIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(quinolin-8-ylmethyl)amine
• IUPAC Traditional name: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(quinolin-8-ylmethyl)amine
• Synonyms: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-(8-quinolinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.71371466
• LogD (pH = 7.4): 1.6860158
• Log P: 4.813532
• Molar Refractivity: 129.2717 cm^3
• Polarizability: 51.67865 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -3.36
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7