1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase ID: 569859
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H29N3O2/c1-21-11-3-4-16(15-21)6-7-18(23)22-12-8-19(24,9-13-22)17-5-2-10-20-14-17/h2,5,10,14,16,24H,3-4,6-9,11-13,15H2,1H3
• InChIKey: LLWCJJGGZMRQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• Synonyms: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-(3-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9347186
• LogD (pH = 7.4): -1.3319157
• Log P: 0.3634425
• Molar Refractivity: 95.1543 cm^3
• Polarizability: 37.101334 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.24
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4