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

• ChemBase ID: 496968
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CC1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O/c1-14-4-5-15(2)21-20(14)18(16(3)22-21)12-19(25)24-10-8-23(9-11-24)13-17-6-7-17/h4-5,17,22H,6-13H2,1-3H3
• InChIKey: IKBLVIPSOIWKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.964773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94423103
• LogD (pH = 7.4): 2.6709368
• Log P: 3.2042665
• Molar Refractivity: 103.2919 cm^3
• Polarizability: 40.54807 Å^3
• Polar Surface Area: 39.34 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: 3.53
• LOG S: -4.69
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4