4-chloro-2-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenol

• ChemBase ID: 572634
• Molecular Formular: C25H33ClN2O2
• Molecular Mass: 428.99472
• Monoisotopic Mass: 428.22305599
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2c(ccc(c2)Cl)O)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cc(Cl)ccc1O)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33ClN2O2/c1-30-12-11-27(18-22-13-23(26)8-9-25(22)29)16-19-5-4-10-28(17-19)24-14-20-6-2-3-7-21(20)15-24/h2-3,6-9,13,19,24,29H,4-5,10-12,14-18H2,1H3
• InChIKey: HETLCHMGAYZBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenol
• IUPAC Traditional name: 4-chloro-2-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenol
• Synonyms: 4-chloro-2-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4363084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75524056
• LogD (pH = 7.4): 2.2244096
• Log P: 3.3767273
• Molar Refractivity: 124.9476 cm^3
• Polarizability: 48.45504 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -3.77
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7