3-methoxy-1-[3-(1H-pyrazol-4-yl)propyl]piperidine

• ChemBase ID: 498350
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: n1[nH]cc(c1)CCCN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)CCCc1c[nH]nc1
• InChI: InChI=1S/C12H21N3O/c1-16-12-5-3-7-15(10-12)6-2-4-11-8-13-14-9-11/h8-9,12H,2-7,10H2,1H3,(H,13,14)
• InChIKey: BXUFFVALEYJXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-[3-(1H-pyrazol-4-yl)propyl]piperidine
• IUPAC Traditional name: 3-methoxy-1-[3-(1H-pyrazol-4-yl)propyl]piperidine
• Synonyms: 3-methoxy-1-[3-(1H-pyrazol-4-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.654464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8315027
• LogD (pH = 7.4): -0.23909931
• Log P: 1.3706455
• Molar Refractivity: 65.8988 cm^3
• Polarizability: 25.120512 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -0.68
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5