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

• ChemBase ID: 495274
• Molecular Formular: C23H27N5O2S
• Molecular Mass: 437.55778
• Monoisotopic Mass: 437.18854613
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C23H27N5O2S/c1-27-21(25-26-23(27)31-16-18-7-11-24-12-8-18)19-9-13-28(14-10-19)15-17-3-5-20(6-4-17)22(29)30-2/h3-8,11-12,19H,9-10,13-16H2,1-2H3
• InChIKey: ALNMFBIUGAEDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31868267
• LogD (pH = 7.4): 2.199195
• Log P: 3.1711307
• Molar Refractivity: 125.6677 cm^3
• Polarizability: 47.408566 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.56
• LOG S: -5.41
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7