N-{3-[cyclopentyl(methyl)amino]propyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 325253
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)CCC(C(=O)NCCCN(C2CCCC2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCN(C1CCCC1)C
• InChI: InChI=1S/C22H34N4O2/c1-25(20-8-2-3-9-20)15-6-14-24-22(28)18-10-11-21(27)26(17-18)16-12-19-7-4-5-13-23-19/h4-5,7,13,18,20H,2-3,6,8-12,14-17H2,1H3,(H,24,28)
• InChIKey: BQEQOWWKMLHJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[cyclopentyl(methyl)amino]propyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-{3-[cyclopentyl(methyl)amino]propyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-{3-[cyclopentyl(methyl)amino]propyl}-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.711117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3751667
• LogD (pH = 7.4): -1.5669026
• Log P: 1.1426123
• Molar Refractivity: 110.491 cm^3
• Polarizability: 43.22072 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.74
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 9