2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 493534
• Molecular Formular: C24H37ClN4O
• Molecular Mass: 433.02978
• Monoisotopic Mass: 432.2655895
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C24H37ClN4O/c1-17(2)28-10-7-19(8-11-28)29-13-12-27(15-20(29)9-14-30)16-23-18(3)21-5-4-6-22(25)24(21)26-23/h4-6,17,19-20,26,30H,7-16H2,1-3H3
• InChIKey: XMYCBSSSVCUQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.173999
• LogD (pH = 7.4): 0.6727988
• Log P: 3.1278052
• Molar Refractivity: 126.9072 cm^3
• Polarizability: 50.562057 Å^3
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.21
• LOG S: -2.78
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 5