{3-[(3-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol

• ChemBase ID: 842601
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1cc[nH]2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O/c20-15-4-1-3-14(9-15)10-19(12-25)6-2-8-24(11-19)18-16-5-7-21-17(16)22-13-23-18/h1,3-5,7,9,13,25H,2,6,8,10-12H2,(H,21,22,23)
• InChIKey: WJRFSHUJFQCIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol
• Synonyms: [3-(3-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2147174
• LogD (pH = 7.4): 3.5195575
• Log P: 3.7134469
• Molar Refractivity: 100.7907 cm^3
• Polarizability: 38.37994 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.49
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4