1-(5-chloropyridin-2-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 689267
• Molecular Formular: C19H24ClN3O3
• Molecular Mass: 377.86516
• Monoisotopic Mass: 377.15061932
• SMILES: c1(c(c(CN2CCN(c3ncc(cc3)Cl)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-24-16-6-4-14(18(25-2)19(16)26-3)13-22-8-10-23(11-9-22)17-7-5-15(20)12-21-17/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: PJJMCDQCJMIZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-(2,3,4-trimethoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0038154
• LogD (pH = 7.4): 3.0932963
• Log P: 3.1606984
• Molar Refractivity: 103.5003 cm^3
• Polarizability: 39.606403 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -3.21
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 3