1-cyclopropyl-N-(piperidin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 350025
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: n1(c(C(=O)NCC2CNCCC2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCC1CCCNC1
• InChI: InChI=1S/C14H21N3O/c18-14(16-10-11-3-1-7-15-9-11)13-4-2-8-17(13)12-5-6-12/h2,4,8,11-12,15H,1,3,5-7,9-10H2,(H,16,18)
• InChIKey: KSMSJNTUVWTHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-(piperidin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-(piperidin-3-ylmethyl)pyrrole-2-carboxamide
• Synonyms: 1-cyclopropyl-N-(piperidin-3-ylmethyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.723849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3453004
• LogD (pH = 7.4): -1.8006305
• Log P: 0.8826037
• Molar Refractivity: 71.6529 cm^3
• Polarizability: 27.433249 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.18
• LOG S: -2.47
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 4