N-cyclopropyl-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 718351
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncsc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cscn1)NC1CC1
• InChI: InChI=1S/C18H28N4OS/c23-18(20-15-3-4-15)14-2-1-7-22(10-14)17-5-8-21(9-6-17)11-16-12-24-13-19-16/h12-15,17H,1-11H2,(H,20,23)
• InChIKey: SPZCZFZKDFJROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(1,3-thiazol-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.776307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9001806
• LogD (pH = 7.4): -1.7332146
• Log P: 0.7930295
• Molar Refractivity: 96.896 cm^3
• Polarizability: 37.804188 Å^3
• Polar Surface Area: 48.47 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: 0.21
• LOG S: -3.23
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5