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

• ChemBase ID: 346849
• Molecular Formular: C24H34N4O2S
• Molecular Mass: 442.61736
• Monoisotopic Mass: 442.24024735
• SMILES: n1c(csc1CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H34N4O2S/c1-18(2)21-16-31-24(25-21)15-27-7-3-4-20(14-27)28-10-8-26(9-11-28)13-19-5-6-22-23(12-19)30-17-29-22/h5-6,12,16,18,20H,3-4,7-11,13-15,17H2,1-2H3
• InChIKey: YVZNFVBXZJVNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.035286874
• LogD (pH = 7.4): 2.731681
• Log P: 3.7005293
• Molar Refractivity: 124.5889 cm^3
• Polarizability: 48.975754 Å^3
• Polar Surface Area: 41.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.17
• LOG S: -1.92
• Polar Surface Area: 41.07 Å^2
• Rotatable Bonds: 5