1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase ID: 584407
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: N1(C2CN(Cc3sc(cc3)C)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O2S/c1-18-4-6-21(29-18)16-25-8-2-3-20(15-25)26-11-9-24(10-12-26)14-19-5-7-22-23(13-19)28-17-27-22/h4-7,13,20H,2-3,8-12,14-17H2,1H3
• InChIKey: ITWSFRNMQXVAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6878822
• LogD (pH = 7.4): 2.0597446
• Log P: 4.15242
• Molar Refractivity: 118.2068 cm^3
• Polarizability: 46.171703 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.54
• LOG S: -1.32
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 5