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

• ChemBase ID: 365611
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1(c2nccs2)c(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)ccc1
• Canonical SMILES: C1CC(CN(C1)Cc1cccn1c1nccs1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O2S/c1-3-16(22-15-5-6-18-19(11-15)26-14-25-18)12-23(8-1)13-17-4-2-9-24(17)20-21-7-10-27-20/h2,4-7,9-11,16,22H,1,3,8,12-14H2
• InChIKey: LGYNTKVZOGHPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98593605
• LogD (pH = 7.4): 2.7552898
• Log P: 3.5025022
• Molar Refractivity: 116.1732 cm^3
• Polarizability: 40.465565 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -3.64
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5