1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 470740
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C25H26N2O3/c1-30-23-11-9-18-15-20(8-7-19(18)16-23)25(29)21-5-4-14-27(17-21)24(28)12-10-22-6-2-3-13-26-22/h2-3,6-9,11,13,15-16,21H,4-5,10,12,14,17H2,1H3
• InChIKey: VPVJRVWCHZULAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: (6-methoxy-2-naphthyl){1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.321009
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.121119
• LogD (pH = 7.4): 3.1666632
• Log P: 3.1672785
• Molar Refractivity: 115.9599 cm^3
• Polarizability: 46.166874 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -4.52
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5