N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidin-3-amine

• ChemBase ID: 500259
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C1CNCCC1)C
• Canonical SMILES: CN(C1CCCNC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H26N4/c1-19(12-6-5-9-16-10-12)11-15-13-7-3-2-4-8-14(13)17-18-15/h12,16H,2-11H2,1H3,(H,17,18)
• InChIKey: GXPDMXUQHHSRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidin-3-amine
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpiperidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3279192
• LogD (pH = 7.4): -0.36932677
• Log P: 2.062376
• Molar Refractivity: 79.8162 cm^3
• Polarizability: 30.67554 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -2.21
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3