1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 684827
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3S/c1-16-21(30-14-23-16)22(27)26-6-2-3-18(13-26)25-9-7-24(8-10-25)12-17-4-5-19-20(11-17)29-15-28-19/h4-5,11,14,18H,2-3,6-10,12-13,15H2,1H3
• InChIKey: VJBLSYDQUSMBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.16641563
• LogD (pH = 7.4): 1.4903628
• Log P: 1.8728758
• Molar Refractivity: 116.1737 cm^3
• Polarizability: 44.804768 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.38
• LOG S: -1.11
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4