1-methyl-4-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}ethyl)piperazine

• ChemBase ID: 585485
• Molecular Formular: C18H31N3S
• Molecular Mass: 321.52384
• Monoisotopic Mass: 321.22386901
• SMILES: N1(C(C2CCN(Cc3sc(cc3)C)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H31N3S/c1-15-4-5-18(22-15)14-20-8-6-17(7-9-20)16(2)21-12-10-19(3)11-13-21/h4-5,16-17H,6-14H2,1-3H3
• InChIKey: ATVWRXCUEAIRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}ethyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}ethyl)piperazine
• Synonyms: 1-methyl-4-(1-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}ethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2829938
• LogD (pH = 7.4): -0.4802073
• Log P: 3.2244864
• Molar Refractivity: 97.2849 cm^3
• Polarizability: 37.81335 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -2.4
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4