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

• ChemBase ID: 753597
• Molecular Formular: C24H33N5O2
• Molecular Mass: 423.55112
• Monoisotopic Mass: 423.26342532
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H33N5O2/c1-28(16-13-19-8-4-5-14-25-19)22(30)12-11-18-7-6-15-29(17-18)24(31)23-20-9-2-3-10-21(20)26-27-23/h4-5,8,14,18H,2-3,6-7,9-13,15-17H2,1H3,(H,26,27)
• InChIKey: ILZQJTLWPQIPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0274467
• LogD (pH = 7.4): 2.070888
• Log P: 2.071523
• Molar Refractivity: 121.2826 cm^3
• Polarizability: 45.895046 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -5.35
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7