methyl 5-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}pentanoate

• ChemBase ID: 718947
• Molecular Formular: C15H26N4O2S
• Molecular Mass: 326.45754
• Monoisotopic Mass: 326.17764709
• SMILES: n1(c(nnc1SCCCCC(=O)OC)CC1CCNCC1)C
• Canonical SMILES: COC(=O)CCCCSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C15H26N4O2S/c1-19-13(11-12-6-8-16-9-7-12)17-18-15(19)22-10-4-3-5-14(20)21-2/h12,16H,3-11H2,1-2H3
• InChIKey: YTIBWUYDERLGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}pentanoate
• IUPAC Traditional name: methyl 5-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}pentanoate
• Synonyms: methyl 5-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}pentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8958457
• LogD (pH = 7.4): -1.4385115
• Log P: 1.3360535
• Molar Refractivity: 90.7636 cm^3
• Polarizability: 34.69602 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -1.12
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9