2-[1-(1-methylpiperidin-4-yl)-4-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 524288
• Molecular Formular: C17H29N3OS
• Molecular Mass: 323.49666
• Monoisotopic Mass: 323.20313356
• SMILES: N1(C(CN(Cc2sccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccs1
• InChI: InChI=1S/C17H29N3OS/c1-18-7-4-15(5-8-18)20-10-9-19(13-16(20)6-11-21)14-17-3-2-12-22-17/h2-3,12,15-16,21H,4-11,13-14H2,1H3
• InChIKey: QNVMLMCFIFWHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methylpiperidin-4-yl)-4-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-methylpiperidin-4-yl)-4-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(1-methyl-4-piperidinyl)-4-(2-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5681915
• LogD (pH = 7.4): -1.2647502
• Log P: 1.1310744
• Molar Refractivity: 93.8197 cm^3
• Polarizability: 36.658405 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: 0.22
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5