3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 790836
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H27N5O2/c1-14-12-20-6-5-16(14)21-8-3-9-22(11-10-21)17(24)15-4-2-7-23(13-15)18(19)25/h5-6,12,15H,2-4,7-11,13H2,1H3,(H2,19,25)
• InChIKey: PHNIKWAXENIYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.866376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93757194
• LogD (pH = 7.4): -0.877373
• Log P: 0.046894383
• Molar Refractivity: 97.0778 cm^3
• Polarizability: 36.547077 Å^3
• Polar Surface Area: 82.77 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: -0.34
• LOG S: -2.74
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2