4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 851463
• Molecular Formular: C27H33ClN4O3S
• Molecular Mass: 529.09392
• Monoisotopic Mass: 528.19618962
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1OC)OC)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C27H33ClN4O3S/c1-5-13-32-26(29-30-27(32)36-18-19-7-6-8-22(28)16-19)20-11-14-31(15-12-20)17-21-9-10-23(33-2)25(35-4)24(21)34-3/h5-10,16,20H,1,11-15,17-18H2,2-4H3
• InChIKey: VRFJAYQMYQLMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• Synonyms: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2,3,4-trimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0362422
• LogD (pH = 7.4): 4.7502775
• Log P: 5.2476068
• Molar Refractivity: 149.1564 cm^3
• Polarizability: 56.831997 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.86
• LOG S: -6.91
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 8