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

• ChemBase ID: 448381
• Molecular Formular: C24H33N5S2
• Molecular Mass: 455.68232
• Monoisotopic Mass: 455.21773808
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2sc3c(c2)cccc3)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H33N5S2/c1-27-23(25-26-24(27)30-16-15-28-11-5-2-6-12-28)19-9-13-29(14-10-19)18-21-17-20-7-3-4-8-22(20)31-21/h3-4,7-8,17,19H,2,5-6,9-16,18H2,1H3
• InChIKey: KTQPSCAJKCJRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.59844
• LogD (pH = 7.4): 1.7531629
• Log P: 4.3824205
• Molar Refractivity: 134.626 cm^3
• Polarizability: 52.325237 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.98
• LOG S: -5.63
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7