1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(1-methylpyrrolidin-3-yl)piperidine

• ChemBase ID: 566313
• Molecular Formular: C20H34N4
• Molecular Mass: 330.51076
• Monoisotopic Mass: 330.27834711
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(C2CN(CC2)C)CC1
• Canonical SMILES: CN1CCC(C1)C1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H34N4/c1-23-10-7-18(14-23)16-8-11-24(12-9-16)15-19-13-21-22-20(19)17-5-3-2-4-6-17/h13,16-18H,2-12,14-15H2,1H3,(H,21,22)
• InChIKey: BHFXDGKCVAMRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(1-methylpyrrolidin-3-yl)piperidine
• IUPAC Traditional name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(1-methylpyrrolidin-3-yl)piperidine
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(1-methyl-3-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9674783
• LogD (pH = 7.4): -0.20762262
• Log P: 3.2091608
• Molar Refractivity: 101.7689 cm^3
• Polarizability: 39.241657 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -3.06
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4