1-{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-methylpropan-1-ol

• ChemBase ID: 381213
• Molecular Formular: C18H28ClNO3
• Molecular Mass: 341.87282
• Monoisotopic Mass: 341.17577144
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1CCC(C(C(C)C)O)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)C(C(C)C)O)Cl
• InChI: InChI=1S/C18H28ClNO3/c1-12(2)18(21)13-5-7-20(8-6-13)11-14-9-15(19)17(23-4)10-16(14)22-3/h9-10,12-13,18,21H,5-8,11H2,1-4H3
• InChIKey: SEQFGJRBLLSDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-methylpropan-1-ol
• IUPAC Traditional name: 1-{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-methylpropan-1-ol
• Synonyms: 1-[1-(5-chloro-2,4-dimethoxybenzyl)piperidin-4-yl]-2-methylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5313003
• LogD (pH = 7.4): 3.051652
• Log P: 3.2860754
• Molar Refractivity: 94.2886 cm^3
• Polarizability: 37.07495 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -3.38
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6