methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 385571
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c1(n[nH]c2c1CCCC2)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H31N5/c1-16-7-8-20(23-13-16)21(9-11-22-12-10-21)15-26(2)14-19-17-5-3-4-6-18(17)24-25-19/h7-8,13,22H,3-6,9-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: VRTGMFVBQSGYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: N-methyl-1-[4-(5-methylpyridin-2-yl)piperidin-4-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6761985
• LogD (pH = 7.4): -0.20714395
• Log P: 2.8144095
• Molar Refractivity: 107.2594 cm^3
• Polarizability: 41.06311 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -2.46
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5