1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase ID: 345751
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CC1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H29N5O2/c29-23(28-13-11-27(12-14-28)16-17-5-6-17)10-9-22-26-25-21(30-22)8-7-18-15-24-20-4-2-1-3-19(18)20/h1-4,15,17,24H,5-14,16H2
• InChIKey: WCYPVIBWTXFUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC Traditional name: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• Synonyms: 3-[2-(5-{3-[4-(cyclopropylmethyl)-1-piperazinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)ethyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.13493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5771425
• LogD (pH = 7.4): 1.1467022
• Log P: 1.6714545
• Molar Refractivity: 116.7754 cm^3
• Polarizability: 45.289684 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -4.32
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 8