1-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase ID: 447145
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-15(2)21-23-14-19(16(3)24-21)22(27)25-11-9-18(10-12-25)20(26)13-17-7-5-4-6-8-17/h4-8,14-15,18,20,26H,9-13H2,1-3H3
• InChIKey: VLVFZRATPYFYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• Synonyms: 1-{1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0203009
• LogD (pH = 7.4): 3.020413
• Log P: 3.0204146
• Molar Refractivity: 107.5915 cm^3
• Polarizability: 40.883457 Å^3
• Polar Surface Area: 66.32 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: 1.77
• LOG S: -3.39
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5