1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 833048
• Molecular Formular: C21H27ClN4O2S
• Molecular Mass: 434.98268
• Monoisotopic Mass: 434.1543248
• SMILES: n1c(sc(c1Cl)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)N1CCCC1
• InChI: InChI=1S/C21H27ClN4O2S/c22-20-19(29-21(24-20)26-8-1-2-9-26)14-25-7-3-4-16(13-25)23-15-5-6-17-18(12-15)28-11-10-27-17/h5-6,12,16,23H,1-4,7-11,13-14H2
• InChIKey: KAWQVOOCPSQSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC Traditional name: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• Synonyms: 1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1034389
• LogD (pH = 7.4): 3.6893046
• Log P: 3.981384
• Molar Refractivity: 119.3536 cm^3
• Polarizability: 44.746502 Å^3
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -5.2
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5