2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase ID: 728608
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)C2N(C(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)N1CCCC1C(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-22-15-6-3-2-5-14(15)21-17(22)13-8-11-23(12-9-13)18(25)16-7-4-10-24(16)19(20)26/h2-3,5-6,13,16H,4,7-12H2,1H3,(H2,20,26)
• InChIKey: BUVCAWFWVLXGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-[4-(1-methyl-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• Synonyms: 2-{[4-(1-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5623143
• LogD (pH = 7.4): 0.7198947
• Log P: 0.722366
• Molar Refractivity: 97.9666 cm^3
• Polarizability: 38.755917 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.26
• LOG S: -3.32
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 2