4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2,4,6-trimethylpyridin-3-yl)benzamide

• ChemBase ID: 571972
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N(c1c(nc(cc1C)C)C)C(=O)c1ccc(CN2C(CCC2)C)cc1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)c1ccc(cc1)CN1CCCC1C
• InChI: InChI=1S/C21H27N3O/c1-14-12-15(2)22-17(4)20(14)23-21(25)19-9-7-18(8-10-19)13-24-11-5-6-16(24)3/h7-10,12,16H,5-6,11,13H2,1-4H3,(H,23,25)
• InChIKey: ARYQMEASKUQLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2,4,6-trimethylpyridin-3-yl)benzamide
• IUPAC Traditional name: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2,4,6-trimethylpyridin-3-yl)benzamide
• Synonyms: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2,4,6-trimethylpyridin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0984125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1136897
• LogD (pH = 7.4): 1.3931141
• Log P: 3.3873892
• Molar Refractivity: 104.1613 cm^3
• Polarizability: 39.18947 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.36
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4