3-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 335560
• Molecular Formular: C18H29N3OS
• Molecular Mass: 335.50736
• Monoisotopic Mass: 335.20313356
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2sccc2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H29N3OS/c1-19-9-3-2-5-16(19)7-8-18(22)21-12-10-20(11-13-21)15-17-6-4-14-23-17/h4,6,14,16H,2-3,5,7-13,15H2,1H3
• InChIKey: CTLCBMVHFJLVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-(2-thienylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6113744
• LogD (pH = 7.4): 0.09939815
• Log P: 2.2288435
• Molar Refractivity: 96.5075 cm^3
• Polarizability: 37.56179 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.52
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5