N-(2H-1,3-benzodioxol-5-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 691755
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(ncc(s1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1)N1CCCC1
• Canonical SMILES: C1CN(CC(C1)Nc1ccc2c(c1)OCO2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-9-24(8-1)20-21-11-17(27-20)13-23-7-3-4-16(12-23)22-15-5-6-18-19(10-15)26-14-25-18/h5-6,10-11,16,22H,1-4,7-9,12-14H2
• InChIKey: YSSSTKAJRFGPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7492509
• LogD (pH = 7.4): 2.518607
• Log P: 3.2672632
• Molar Refractivity: 108.297 cm^3
• Polarizability: 40.930275 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: 3.61
• LOG S: -4.1
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 5