1-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 559881
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n1c([nH]cc1C)CN1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1[nH]cc(n1)C)NCc1cccnc1
• InChI: InChI=1S/C22H32N6O/c1-17-12-24-21(26-17)16-27-10-6-20(7-11-27)28-9-3-5-19(15-28)22(29)25-14-18-4-2-8-23-13-18/h2,4,8,12-13,19-20H,3,5-7,9-11,14-16H2,1H3,(H,24,26)(H,25,29)
• InChIKey: JQPMBICPRLRGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(4-methyl-1H-imidazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9679146
• LogD (pH = 7.4): -2.4936721
• Log P: 0.18006755
• Molar Refractivity: 114.3276 cm^3
• Polarizability: 44.342957 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -1.22
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6