N-[3-(1,3-benzothiazol-2-yl)propyl]piperidin-3-amine

• ChemBase ID: 752111
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: n1c(sc2c1cccc2)CCCNC1CNCCC1
• Canonical SMILES: C1CCC(CN1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H21N3S/c1-2-7-14-13(6-1)18-15(19-14)8-4-10-17-12-5-3-9-16-11-12/h1-2,6-7,12,16-17H,3-5,8-11H2
• InChIKey: MBONCRXYVKPDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]piperidin-3-amine
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]piperidin-3-amine
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2481503
• LogD (pH = 7.4): -0.07945539
• Log P: 2.371822
• Molar Refractivity: 79.0937 cm^3
• Polarizability: 32.62488 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -2.22
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 5