1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 727383
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C23H33N3O2/c1-15-10-16(2)23-21(11-15)20(17(3)24-23)12-22(28)26-8-7-25(13-18-4-5-18)19(14-26)6-9-27/h10-11,18-19,24,27H,4-9,12-14H2,1-3H3
• InChIKey: GBYMQZLBIPTGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• Synonyms: 2-{1-(cyclopropylmethyl)-4-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.87405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23985513
• LogD (pH = 7.4): 1.9938977
• Log P: 2.6338913
• Molar Refractivity: 114.1198 cm^3
• Polarizability: 44.829723 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.58
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 6