3-methyl-1-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)butan-1-ol

• ChemBase ID: 338846
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncc(CN2CCC(C(CC(C)C)O)CC2)cn1)c1ncccc1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1cnc(nc1)c1ccccn1)O)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)11-19(25)17-6-9-24(10-7-17)14-16-12-22-20(23-13-16)18-5-3-4-8-21-18/h3-5,8,12-13,15,17,19,25H,6-7,9-11,14H2,1-2H3
• InChIKey: YATNZLUWJHKFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)butan-1-ol
• IUPAC Traditional name: 3-methyl-1-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)butan-1-ol
• Synonyms: 3-methyl-1-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3681059
• LogD (pH = 7.4): 2.148173
• Log P: 2.884898
• Molar Refractivity: 110.7819 cm^3
• Polarizability: 39.612923 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -2.68
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 6