[3-(cyclopropylmethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 569922
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(N1CC(CC2CC2)(CO)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C18H27N3O2/c1-2-4-16-15(10-19-13-20-16)17(23)21-8-3-7-18(11-21,12-22)9-14-5-6-14/h10,13-14,22H,2-9,11-12H2,1H3
• InChIKey: LMOKWGIKRLLIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• Synonyms: {3-(cyclopropylmethyl)-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0699625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6491857
• LogD (pH = 7.4): 1.6492015
• Log P: 1.6492018
• Molar Refractivity: 90.1483 cm^3
• Polarizability: 34.40717 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.51
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6