N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase ID: 724908
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCn2nc(cc2)C)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)CCn1ccc(n1)C
• InChI: InChI=1S/C27H33N5O2/c1-21-11-18-32(29-21)19-14-26(33)31-16-12-23(13-17-31)25(20-22-8-4-3-5-9-22)30(2)27(34)24-10-6-7-15-28-24/h3-11,15,18,23,25H,12-14,16-17,19-20H2,1-2H3
• InChIKey: NSRRSQSURKUSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-(1-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• Synonyms: N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.696346
• LogD (pH = 7.4): 2.6974227
• Log P: 2.6974366
• Molar Refractivity: 143.6722 cm^3
• Polarizability: 50.762486 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -4.9
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8