N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 436166
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H29N5O2/c28-20(24-15-17-4-3-11-23-14-17)8-7-16-9-12-27(13-10-16)22(29)21-18-5-1-2-6-19(18)25-26-21/h3-4,11,14,16H,1-2,5-10,12-13,15H2,(H,24,28)(H,25,26)
• InChIKey: GSOXKRWZKFHVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-pyridinylmethyl)-3-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.21606 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.335854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3787665
• LogD (pH = 7.4): 1.4503443
• Log P: 1.4514085
• Molar Refractivity: 112.2857 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -4.95