N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 550961
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C(=O)(NC1(CC1)Cc1cc(ccc1)C)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O/c1-17-6-4-7-18(14-17)15-22(9-10-22)24-21(26)20(25-12-2-3-13-25)19-8-5-11-23-16-19/h4-8,11,14,16,20H,2-3,9-10,12-13,15H2,1H3,(H,24,26)
• InChIKey: IRAKIWXUKFAQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[1-(3-methylbenzyl)cyclopropyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2762573
• LogD (pH = 7.4): 2.8475056
• Log P: 3.1253297
• Molar Refractivity: 104.0432 cm^3
• Polarizability: 40.49143 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.02
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6