2-chloro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 498059
• Molecular Formular: C21H28ClN3O3
• Molecular Mass: 405.91832
• Monoisotopic Mass: 405.18191945
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)CCCN1CCCC1=O
• InChI: InChI=1S/C21H28ClN3O3/c22-18-8-2-1-7-17(18)21(28)23-14-16-6-3-13-25(15-16)20(27)10-5-12-24-11-4-9-19(24)26/h1-2,7-8,16H,3-6,9-15H2,(H,23,28)
• InChIKey: WBUWCKPCJJCCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2-chloro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 2-chloro-N-({1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.278534
• LogD (pH = 7.4): 1.2785343
• Log P: 1.2785345
• Molar Refractivity: 109.3293 cm^3
• Polarizability: 41.826694 Å^3
• Polar Surface Area: 69.72 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: 0.63
• LOG S: -3.72
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7