(1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol

• ChemBase ID: 751870
• Molecular Formular: C29H31N3O
• Molecular Mass: 437.57594
• Monoisotopic Mass: 437.24671263
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(CCc3ccccc3)(CO)CCC2)cn1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C29H31N3O/c33-22-29(16-14-23-8-2-1-3-9-23)15-7-17-32(21-29)20-24-18-30-28(31-19-24)27-13-6-11-25-10-4-5-12-26(25)27/h1-6,8-13,18-19,33H,7,14-17,20-22H2
• InChIKey: AKPSFAAZCMCHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• Synonyms: [1-{[2-(1-naphthyl)-5-pyrimidinyl]methyl}-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9204316
• LogD (pH = 7.4): 4.711638
• Log P: 5.678267
• Molar Refractivity: 145.2097 cm^3
• Polarizability: 53.978725 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -5.63
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 7