3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 851954
• Molecular Formular: C16H25ClN4O2
• Molecular Mass: 340.8483
• Monoisotopic Mass: 340.16660374
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H25ClN4O2/c17-13-10-18-21(11-13)9-5-16(23)19-7-3-14(4-8-19)20-6-1-2-15(22)12-20/h10-11,14-15,22H,1-9,12H2
• InChIKey: MNHXLTGHZZOWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1'-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1172113
• LogD (pH = 7.4): -1.6146563
• Log P: 0.16282476
• Molar Refractivity: 101.1204 cm^3
• Polarizability: 34.91712 Å^3
• Polar Surface Area: 61.6 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: 1.08
• LOG S: -2.61
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4