5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 694290
• Molecular Formular: C24H38N4OS
• Molecular Mass: 430.64972
• Monoisotopic Mass: 430.27663286
• SMILES: c1(ncc(s1)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C)N(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1cnc(s1)N(C)C)CC(C)C
• InChI: InChI=1S/C24H38N4OS/c1-19(2)15-28(18-22-14-25-24(30-22)26(3)4)16-20-10-12-27(13-11-20)17-21-8-6-7-9-23(21)29-5/h6-9,14,19-20H,10-13,15-18H2,1-5H3
• InChIKey: XIKHLFADKSSCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-[(isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6291914
• LogD (pH = 7.4): 1.1265377
• Log P: 4.7966805
• Molar Refractivity: 128.5842 cm^3
• Polarizability: 49.4535 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -3.51
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 7