3-(1,3-benzothiazol-2-yl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase ID: 495997
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H27N3O3S/c1-28-19-10-9-16(14-20(19)29-2)24-17-6-5-13-26(15-17)23(27)12-11-22-25-18-7-3-4-8-21(18)30-22/h3-4,7-10,14,17,24H,5-6,11-13,15H2,1-2H3
• InChIKey: YCXQQSUDLOMXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-(3,4-dimethoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9440536
• LogD (pH = 7.4): 3.1236806
• Log P: 3.1265297
• Molar Refractivity: 118.4987 cm^3
• Polarizability: 46.60374 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -5.09
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5