3-{1-[(2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase ID: 828091
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: n1c(sc2c1cccc2)/C=C/C(=O)N1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)/C=C/c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H25N3O2S/c25-19(22-16-8-9-16)10-7-15-4-3-13-24(14-15)21(26)12-11-20-23-17-5-1-2-6-18(17)27-20/h1-2,5-6,11-12,15-16H,3-4,7-10,13-14H2,(H,22,25)/b12-11+
• InChIKey: ZKLNAUGPONUWIL-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{1-[(2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidin-3-yl}-N-cyclopropylpropanamide
• Synonyms: 3-{1-[(2E)-3-(1,3-benzothiazol-2-yl)-2-propenoyl]-3-piperidinyl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.808456
• LogD (pH = 7.4): 2.808608
• Log P: 2.80861
• Molar Refractivity: 106.5594 cm^3
• Polarizability: 42.19415 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -5.48
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6