1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 678170
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2c(ccc(c2)C)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C20H29N5O2/c1-15-6-7-16(2)17(11-15)12-24-9-3-5-18(13-24)25-14-19(22-23-25)20(27)21-8-4-10-26/h6-7,11,14,18,26H,3-5,8-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: BITFPUFTJLJPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2,5-dimethylbenzyl)-3-piperidinyl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9497537
• LogD (pH = 7.4): 0.75118345
• Log P: 2.0857794
• Molar Refractivity: 118.0045 cm^3
• Polarizability: 40.141434 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -4.05
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7