1-{4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 326327
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: N1(C(CN(C2CCN(C(=O)C)CC2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H29N3O2S/c1-15(23)19-7-4-16(5-8-19)20-9-10-21(17(13-20)6-11-22)14-18-3-2-12-24-18/h2-3,12,16-17,22H,4-11,13-14H2,1H3
• InChIKey: QVKSNWXLXGRJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethanone
• Synonyms: 2-[4-(1-acetyl-4-piperidinyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5212102
• LogD (pH = 7.4): -0.7693153
• Log P: 0.3579688
• Molar Refractivity: 98.0909 cm^3
• Polarizability: 38.18897 Å^3
• Polar Surface Area: 47.02 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: 0.27
• LOG S: -0.36
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5