1-[(2,5-dimethylphenyl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 508225
• Molecular Formular: C23H35N5
• Molecular Mass: 381.5575
• Monoisotopic Mass: 381.28924615
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccc(c2)C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc(C)ccc1C)CN1CCCC1
• InChI: InChI=1S/C23H35N5/c1-4-28-22(17-26-11-5-6-12-26)24-25-23(28)20-9-13-27(14-10-20)16-21-15-18(2)7-8-19(21)3/h7-8,15,20H,4-6,9-14,16-17H2,1-3H3
• InChIKey: XAOCZEPZTFPPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-dimethylphenyl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(2,5-dimethylphenyl)methyl]-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2,5-dimethylbenzyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5800102
• LogD (pH = 7.4): 1.3699275
• Log P: 3.2561753
• Molar Refractivity: 119.147 cm^3
• Polarizability: 44.775646 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.8
• LOG S: -4.22
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6