1-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 449900
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: n1(c(C(=O)NCC2CN(CCc3ccccc3)CCC2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c26-22(21-9-5-14-25(21)20-10-11-20)23-16-19-8-4-13-24(17-19)15-12-18-6-2-1-3-7-18/h1-3,5-7,9,14,19-20H,4,8,10-13,15-17H2,(H,23,26)
• InChIKey: KRPDFTPKSJKQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrrole-2-carboxamide
• Synonyms: 1-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.723846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.038717765
• LogD (pH = 7.4): 1.404106
• Log P: 3.278786
• Molar Refractivity: 106.3152 cm^3
• Polarizability: 40.646145 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.52
• LOG S: -3.92
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 7