3-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 526613
• Molecular Formular: C18H25ClN4O
• Molecular Mass: 348.8703
• Monoisotopic Mass: 348.17168912
• SMILES: n1c(c2c(n1C)cccc2Cl)CNCCC(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H25ClN4O/c1-13-5-4-10-23(12-13)17(24)8-9-20-11-15-18-14(19)6-3-7-16(18)22(2)21-15/h3,6-7,13,20H,4-5,8-12H2,1-2H3
• InChIKey: GCQKEWCSYDPKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{[(4-chloro-1-methylindazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• Synonyms: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.8329 cm^3
• Polarizability: 38.696438 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20581618
• LogD (pH = 7.4): 1.5274929
• Log P: 2.2345936

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.36