3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 768579
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C22H29N3O4/c1-22(2)13-18(26)12-19(29-22)21(28)25-10-7-16(8-11-25)5-6-20(27)24-15-17-4-3-9-23-14-17/h3-4,9,12,14,16H,5-8,10-11,13,15H2,1-2H3,(H,24,27)
• InChIKey: SLNJVICYMIDLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71605873
• LogD (pH = 7.4): 0.787585
• Log P: 0.7885988
• Molar Refractivity: 110.4222 cm^3
• Polarizability: 42.237957 Å^3
• Polar Surface Area: 88.6 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: 1.19
• LOG S: -4.12
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6