N-cyclopropyl-1-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 341335
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: n1c(sc2c1cc(C(=O)N1CCC(N3CCC(C(=O)NC4CC4)CC3)CC1)cc2)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)C)NC1CC1
• InChI: InChI=1S/C23H30N4O2S/c1-15-24-20-14-17(2-5-21(20)30-15)23(29)27-12-8-19(9-13-27)26-10-6-16(7-11-26)22(28)25-18-3-4-18/h2,5,14,16,18-19H,3-4,6-13H2,1H3,(H,25,28)
• InChIKey: VAXMNWDVARKYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1'-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.890258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7801553
• LogD (pH = 7.4): -0.30235466
• Log P: 1.5167437
• Molar Refractivity: 118.2043 cm^3
• Polarizability: 46.5459 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -4.63
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4