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

• ChemBase ID: 672714
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O3S/c26-21(18-13-29-14-22-18)25-5-1-2-17(12-25)24-8-6-23(7-9-24)11-16-3-4-19-20(10-16)28-15-27-19/h3-4,10,13-14,17H,1-2,5-9,11-12,15H2
• InChIKey: BKSJGYRNGJCXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.17672704
• LogD (pH = 7.4): 1.5258255
• Log P: 1.9949166
• Molar Refractivity: 111.4261 cm^3
• Polarizability: 43.046494 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: 1.88
• LOG S: -1.44
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4