N-[2-(1H-pyrazol-1-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 511166
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: N1(CC(C(=O)NCCn2nccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCn1cccn1
• InChI: InChI=1S/C22H32N6O/c29-22(24-11-16-28-13-2-8-25-28)20-3-1-12-27(18-20)21-6-14-26(15-7-21)17-19-4-9-23-10-5-19/h2,4-5,8-10,13,20-21H,1,3,6-7,11-12,14-18H2,(H,24,29)
• InChIKey: KBTKBULNJLNPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.65596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0729833
• LogD (pH = 7.4): -2.14594
• Log P: 0.59910876
• Molar Refractivity: 125.8341 cm^3
• Polarizability: 44.414337 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -1.11
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7