N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase ID: 369664
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n1(c(c(cn1)C(NC(=O)CN1CCC(CC1)c1ccccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-18(22-16-26-29(19(22)2)23-10-6-7-13-25-23)27-24(30)17-28-14-11-21(12-15-28)20-8-4-3-5-9-20/h3-10,13,16,18,21H,11-12,14-15,17H2,1-2H3,(H,27,30)
• InChIKey: WKLYBYOSLAMPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• Synonyms: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(4-phenyl-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.109601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1063566
• LogD (pH = 7.4): 2.7683358
• Log P: 3.1592884
• Molar Refractivity: 120.2766 cm^3
• Polarizability: 45.700684 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -5.15
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6