{1-[4-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase ID: 669089
• Molecular Formular: C29H37N5O2
• Molecular Mass: 487.63638
• Monoisotopic Mass: 487.29472545
• SMILES: n1(ncc(c1)CCNC1CCN(c2ccc(C(=O)N3CC(CO)CCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C29H37N5O2/c35-22-24-5-4-16-33(20-24)29(36)25-8-10-27(11-9-25)32-17-13-26(14-18-32)30-15-12-23-19-31-34(21-23)28-6-2-1-3-7-28/h1-3,6-11,19,21,24,26,30,35H,4-5,12-18,20,22H2
• InChIKey: HUORXBWCEZXSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-(4-{[2-(1-phenylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• Synonyms: {1-[4-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4306135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27467188
• LogD (pH = 7.4): 0.46431142
• Log P: 2.9422102
• Molar Refractivity: 145.6876 cm^3
• Polarizability: 55.528683 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.08
• LOG S: -6.58
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 8