1-[2-({[3-(1H-indazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 500676
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: n1n(c2c(c1)cccc2)CCCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCCn1ncc2c1cccc2
• InChI: InChI=1S/C25H34N4O2/c30-23(19-28-14-6-1-7-15-28)20-31-25-12-5-3-10-22(25)17-26-13-8-16-29-24-11-4-2-9-21(24)18-27-29/h2-5,9-12,18,23,26,30H,1,6-8,13-17,19-20H2
• InChIKey: KVFUVHFSTOTEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(1H-indazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[3-(indazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[2-({[3-(1H-indazol-1-yl)propyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2754147
• LogD (pH = 7.4): -0.27004322
• Log P: 2.9210176
• Molar Refractivity: 136.0783 cm^3
• Polarizability: 49.906704 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.89
• LOG S: -4.1
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11