1-[(2,3-dichlorophenyl)methyl]-4-methylazepan-4-ol

• ChemBase ID: 519524
• Molecular Formular: C14H19Cl2NO
• Molecular Mass: 288.21276
• Monoisotopic Mass: 287.08436959
• SMILES: c1(c(c(Cl)ccc1)Cl)CN1CCC(O)(CCC1)C
• Canonical SMILES: Clc1c(cccc1Cl)CN1CCCC(CC1)(C)O
• InChI: InChI=1S/C14H19Cl2NO/c1-14(18)6-3-8-17(9-7-14)10-11-4-2-5-12(15)13(11)16/h2,4-5,18H,3,6-10H2,1H3
• InChIKey: HJQKEVBHLNMLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dichlorophenyl)methyl]-4-methylazepan-4-ol
• IUPAC Traditional name: 1-[(2,3-dichlorophenyl)methyl]-4-methylazepan-4-ol
• Synonyms: 1-(2,3-dichlorobenzyl)-4-methylazepan-4-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.0972555
• LogD (pH = 7.4): 2.7902482
• Log P: 3.238731
• Molar Refractivity: 77.2174 cm^3
• Polarizability: 30.244452 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.017535
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -2.84
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1