1-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 845010
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-18-5-10-24(11-6-18)17-3-8-25(9-4-17)20(27)16-13-22-19(23-14-16)15-2-1-7-21-12-15/h1-2,7,12-14,17-18,26H,3-6,8-11H2
• InChIKey: BMDBWWCDFKIHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4784558
• LogD (pH = 7.4): -1.8096286
• Log P: -0.2113446
• Molar Refractivity: 114.0237 cm^3
• Polarizability: 39.863976 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.79
• LOG S: -2.51
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3