1-(6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}pyridin-2-yl)ethan-1-ol

• ChemBase ID: 749613
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: n1c(N2CCN(Cc3cc(Cl)ccc3)CC2)cccc1C(O)C
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C18H22ClN3O/c1-14(23)17-6-3-7-18(20-17)22-10-8-21(9-11-22)13-15-4-2-5-16(19)12-15/h2-7,12,14,23H,8-11,13H2,1H3
• InChIKey: CTBVCIMGGKBMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}pyridin-2-yl)ethanol
• Synonyms: 1-{6-[4-(3-chlorobenzyl)-1-piperazinyl]-2-pyridinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.015004
• LogD (pH = 7.4): 3.3915648
• Log P: 3.5165985
• Molar Refractivity: 94.8983 cm^3
• Polarizability: 36.32365 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -2.44
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4