{4-[(2-chlorophenyl)methyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 569511
• Molecular Formular: C23H26ClN3O
• Molecular Mass: 395.92504
• Monoisotopic Mass: 395.17644015
• SMILES: n1(c(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)ccc1)c1ncccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O/c24-21-8-2-1-6-19(21)16-23(18-28)10-14-26(15-11-23)17-20-7-5-13-27(20)22-9-3-4-12-25-22/h1-9,12-13,28H,10-11,14-18H2
• InChIKey: VNVVUOFMTFKDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl}methanol
• Synonyms: (4-(2-chlorobenzyl)-1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6360315
• LogD (pH = 7.4): 3.390635
• Log P: 4.512026
• Molar Refractivity: 124.8284 cm^3
• Polarizability: 44.268364 Å^3
• Polar Surface Area: 41.29 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: 4.09
• LOG S: -4.0
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6