3-(1,3-benzothiazol-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 527104
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1c(sc2c1cccc2)CCC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5OS/c25-17(8-9-18-23-15-6-1-2-7-16(15)26-18)22-14-5-3-12-24(13-14)19-20-10-4-11-21-19/h1-2,4,6-7,10-11,14H,3,5,8-9,12-13H2,(H,22,25)
• InChIKey: ICWFWKDWXGCDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.606463
• LogD (pH = 7.4): 2.6087089
• Log P: 2.6087377
• Molar Refractivity: 101.5207 cm^3
• Polarizability: 39.77776 Å^3
• Polar Surface Area: 71.01 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: 2.3
• LOG S: -5.19
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5