N-cyclopropyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 840926
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1sccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccs1)NC1CC1
• InChI: InChI=1S/C19H27N3O2S/c23-18(20-15-5-6-15)14-3-1-9-22(13-14)16-7-10-21(11-8-16)19(24)17-4-2-12-25-17/h2,4,12,14-16H,1,3,5-11,13H2,(H,20,23)
• InChIKey: IAKLPEHAFYGEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0260339
• LogD (pH = 7.4): -0.6447442
• Log P: 1.3222418
• Molar Refractivity: 99.4288 cm^3
• Polarizability: 38.18068 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -3.36
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4