[6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-2-yl]methanol

• ChemBase ID: 842959
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)c2nc(CO)ccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H27N3O2/c1-23(2)14-16-9-11-17(12-10-16)20-8-3-4-13-24(20)21(26)19-7-5-6-18(15-25)22-19/h5-7,9-12,20,25H,3-4,8,13-15H2,1-2H3
• InChIKey: LPCPZXSHLJFNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-2-yl]methanol
• Synonyms: {6-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2-pyridinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.140266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8274102
• LogD (pH = 7.4): 0.8028542
• Log P: 2.3295414
• Molar Refractivity: 103.6621 cm^3
• Polarizability: 39.8419 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.38
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5