4-[(2S)-2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-1-methylpiperidine

• ChemBase ID: 522608
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)[C@H]1N(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCC[C@H]1c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5/c1-24-11-8-18(9-12-24)25-10-4-7-20(25)21-22-15-23-26(21)19-13-16-5-2-3-6-17(16)14-19/h2-3,5-6,15,18-20H,4,7-14H2,1H3/t20-/m0/s1
• InChIKey: GILBLZGCTCSHBD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-1-methylpiperidine
• IUPAC Traditional name: 4-[(2S)-2-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-1-methylpiperidine
• Synonyms: 4-{(2S)-2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 117.09 cm^3
• Polarizability: 40.422836 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4587849
• LogD (pH = 7.4): 0.8609531
• Log P: 2.4864993

供应商提供(Chembridge)

• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.81