N-butyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 520999
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccccc1C1CCNC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O/c1-2-3-13-24(16-17-7-6-11-22-14-17)21(25)20-9-5-4-8-19(20)18-10-12-23-15-18/h4-9,11,14,18,23H,2-3,10,12-13,15-16H2,1H3
• InChIKey: KQPHATJVMJFLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-butyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-butyl-N-(3-pyridinylmethyl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4665426
• LogD (pH = 7.4): -0.030568536
• Log P: 2.8403878
• Molar Refractivity: 102.0021 cm^3
• Polarizability: 39.159103 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -1.86
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7