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

• ChemBase ID: 371458
• Molecular Formular: C23H28N4S
• Molecular Mass: 392.56022
• Monoisotopic Mass: 392.20346792
• SMILES: n1(c2nccs2)c(CN(C2CN(C3Cc4c(C3)cccc4)CCC2)C)ccc1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H28N4S/c1-25(16-21-9-5-12-27(21)23-24-10-13-28-23)20-8-4-11-26(17-20)22-14-18-6-2-3-7-19(18)15-22/h2-3,5-7,9-10,12-13,20,22H,4,8,11,14-17H2,1H3
• InChIKey: DDZLZGSJWDJAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9409994
• LogD (pH = 7.4): 2.3710735
• Log P: 4.736204
• Molar Refractivity: 126.49 cm^3
• Polarizability: 44.872623 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.31
• LOG S: -3.47
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5