4-{[5-(1-benzylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

• ChemBase ID: 855165
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C20H29N5O/c1-23-19(16-24-10-12-26-13-11-24)21-22-20(23)18-8-5-9-25(15-18)14-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: VPXISIUKUXTSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(1-benzylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[5-(1-benzylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• Synonyms: 4-{[5-(1-benzylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8817214
• LogD (pH = 7.4): -0.23476288
• Log P: 1.4041342
• Molar Refractivity: 105.6955 cm^3
• Polarizability: 40.080616 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -2.24
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5