[4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol

• ChemBase ID: 684632
• Molecular Formular: C18H31N3O3
• Molecular Mass: 337.45704
• Monoisotopic Mass: 337.23654187
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)OCCN(C)C)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C18H31N3O3/c1-19(2)10-11-24-18-15(6-5-7-17(18)23-4)12-21-9-8-20(3)16(13-21)14-22/h5-7,16,22H,8-14H2,1-4H3
• InChIKey: HPKTVGCQYFMYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol
• IUPAC Traditional name: [4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol
• Synonyms: (4-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1-methylpiperazin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072546
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.549081
• LogD (pH = 7.4): -1.0925645
• Log P: 0.8347292
• Molar Refractivity: 97.5588 cm^3
• Polarizability: 38.246803 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -1.08
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 8