1-[3-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-3-ol

• ChemBase ID: 642287
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(c(c[nH]n1)CNCCCN1CC(O)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: OC1CCCN(C1)CCCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N4O/c1-15-6-7-17(11-16(15)2)20-18(13-22-23-20)12-21-8-4-10-24-9-3-5-19(25)14-24/h6-7,11,13,19,21,25H,3-5,8-10,12,14H2,1-2H3,(H,22,23)
• InChIKey: DRDYGIRYFAPKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-3-ol
• Synonyms: 1-[3-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.357986
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6326344
• LogD (pH = 7.4): -0.10310278
• Log P: 2.749764
• Molar Refractivity: 104.228 cm^3
• Polarizability: 41.169445 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.95
• LOG S: -2.33
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 7