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

• ChemBase ID: 568633
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(nc(sc1)C)C(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3S/c1-16-23-19(14-30-16)22(27)26-6-2-3-18(13-26)25-9-7-24(8-10-25)12-17-4-5-20-21(11-17)29-15-28-20/h4-5,11,14,18H,2-3,6-10,12-13,15H2,1H3
• InChIKey: GTYBLCVPELPGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.066085845
• LogD (pH = 7.4): 1.6401863
• Log P: 2.1179812
• Molar Refractivity: 115.8668 cm^3
• Polarizability: 44.80249 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: -1.43
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4