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

• ChemBase ID: 370556
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: N1(CC(C(=O)NCCn2ncc(c2)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1ncc(c1)C
• InChI: InChI=1S/C23H34N6O/c1-19-14-26-29(16-19)13-9-25-23(30)21-5-3-10-28(18-21)22-6-11-27(12-7-22)17-20-4-2-8-24-15-20/h2,4,8,14-16,21-22H,3,5-7,9-13,17-18H2,1H3,(H,25,30)
• InChIKey: LOTQCNDKXSRZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.700895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4701061
• LogD (pH = 7.4): -1.6044873
• Log P: 1.1125301
• Molar Refractivity: 130.8753 cm^3
• Polarizability: 46.17886 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: 0.84
• LOG S: -1.61
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7