[5-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 623471
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C21H30N4O2/c1-24-20(22-23-21(24)14-26)10-15-6-8-25(9-7-15)13-18-11-16-4-3-5-17(16)12-19(18)27-2/h11-12,15,26H,3-10,13-14H2,1-2H3
• InChIKey: CRHVJRAVHOKSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC Traditional name: [5-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-4-methyl-1,2,4-triazol-3-yl]methanol
• Synonyms: [5-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.09
• Polar Surface Area: 63.41 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.839788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0824089
• LogD (pH = 7.4): 0.6683156
• Log P: 1.7965963
• Molar Refractivity: 108.9677 cm^3
• Polarizability: 40.84142 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6