N-cyclopropyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 743662
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: C(=O)(C1CN(C2CCN(Cc3sccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccs1)NC1CC1
• InChI: InChI=1S/C19H29N3OS/c23-19(20-16-5-6-16)15-3-1-9-22(13-15)17-7-10-21(11-8-17)14-18-4-2-12-24-18/h2,4,12,15-17H,1,3,5-11,13-14H2,(H,20,23)
• InChIKey: PIJKSBLZDTXCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.805595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1007211
• LogD (pH = 7.4): -0.7918455
• Log P: 1.9656461
• Molar Refractivity: 99.0997 cm^3
• Polarizability: 38.67502 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -3.15
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5