1-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 314366
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCC(N3CCC(CC3)O)CC2)ncc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H30N4O2/c25-18-6-13-22(14-7-18)17-4-11-23(12-5-17)19-15-16(3-8-21-19)20(26)24-9-1-2-10-24/h3,8,15,17-18,25H,1-2,4-7,9-14H2
• InChIKey: OOYWLOULRYKWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.179258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7587705
• LogD (pH = 7.4): -1.1675646
• Log P: 0.5067304
• Molar Refractivity: 104.2314 cm^3
• Polarizability: 39.148407 Å^3
• Polar Surface Area: 59.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.77
• Polar Surface Area: 59.91 Å^2