N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 446950
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: C(=O)(c1n(ccc1)C)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1cccc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O/c1-25-13-5-9-22(25)23(28)27(18-20-6-4-12-24-16-20)17-19-10-14-26(15-11-19)21-7-2-3-8-21/h4-6,9,12-13,16,19,21H,2-3,7-8,10-11,14-15,17-18H2,1H3
• InChIKey: QSWZVDIEIZUCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
• Synonyms: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.683117
• LogD (pH = 7.4): 0.34212074
• Log P: 2.843709
• Molar Refractivity: 113.6008 cm^3
• Polarizability: 43.49773 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.13
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6