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

• ChemBase ID: 665847
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-23-17-7-3-2-6-16(17)22-18(23)14-8-11-24(12-9-14)19(26)15-5-4-10-25(13-15)20(21)27/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H2,21,27)
• InChIKey: PPENPEQOCDIOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.879043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69559467
• LogD (pH = 7.4): 0.8531757
• Log P: 0.855647
• Molar Refractivity: 102.8236 cm^3
• Polarizability: 40.596565 Å^3
• Polar Surface Area: 84.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -2.57
• Polar Surface Area: 84.46 Å^2