[3-(3-methylbut-2-en-1-yl)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 710781
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)Cc1ncccn1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ncccn1)CC=C(C)C
• InChI: InChI=1S/C16H25N3O/c1-14(2)5-7-16(13-20)6-3-10-19(12-16)11-15-17-8-4-9-18-15/h4-5,8-9,20H,3,6-7,10-13H2,1-2H3
• InChIKey: MRNHOMZPVQGIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methylbut-2-en-1-yl)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-methylbut-2-en-1-yl)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [3-(3-methyl-2-buten-1-yl)-1-(2-pyrimidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.29
• LOG S: -2.16
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.0353825
• LogD (pH = 7.4): 1.9498115
• Log P: 1.991781
• Molar Refractivity: 82.7637 cm^3
• Polarizability: 31.81518 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.061466
• H Acceptors: 4
• H Donor: 1