{2-[({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amino]ethyl}dimethylamine

• ChemBase ID: 792888
• Molecular Formular: C22H34N4OS
• Molecular Mass: 402.59656
• Monoisotopic Mass: 402.24533273
• SMILES: n1c(scc1)CN(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(Cc1nccs1)CCN(C)C
• InChI: InChI=1S/C22H34N4OS/c1-24(2)12-13-26(18-22-23-10-14-28-22)16-19-7-6-11-25(15-19)17-20-8-4-5-9-21(20)27-3/h4-5,8-10,14,19H,6-7,11-13,15-18H2,1-3H3
• InChIKey: NFZUAMXZLWNTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amino]ethyl}dimethylamine
• Synonyms: N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-N',N'-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.6166098
• LogD (pH = 7.4): -0.4310564
• Log P: 2.7610118
• Molar Refractivity: 118.4013 cm^3
• Polarizability: 46.166653 Å^3
• Polar Surface Area: 31.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -0.62
• Polar Surface Area: 31.84 Å^2