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

• ChemBase ID: 781455
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: C1(C(=O)N(CCc2c[nH]nc2)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C23H34N6O/c1-27(11-6-19-15-25-26-16-19)23(30)21-5-3-10-29(18-21)22-7-12-28(13-8-22)17-20-4-2-9-24-14-20/h2,4,9,14-16,21-22H,3,5-8,10-13,17-18H2,1H3,(H,25,26)
• InChIKey: WWZRQXJGSPCEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.295625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6875865
• LogD (pH = 7.4): -1.826514
• Log P: 0.9105222
• Molar Refractivity: 120.7934 cm^3
• Polarizability: 46.255474 Å^3
• Polar Surface Area: 68.36 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: 0.72
• LOG S: -1.51
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 7