4-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 521161
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: c12c(CN3CCC(CN4CCCC4)CC3)cccc1[nH]cc2
• Canonical SMILES: C1CCN(C1)CC1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H27N3/c1-2-11-21(10-1)14-16-7-12-22(13-8-16)15-17-4-3-5-19-18(17)6-9-20-19/h3-6,9,16,20H,1-2,7-8,10-15H2
• InChIKey: LEBYSHXFICBSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 4-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: 4-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.340813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.864629
• LogD (pH = 7.4): -1.8472134
• Log P: 2.9066088
• Molar Refractivity: 93.4973 cm^3
• Polarizability: 37.489643 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -2.91
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 4