1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 705546
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)CCc2cnccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C22H26N2O4/c1-27-19-9-8-17(13-20(19)28-2)22(26)18-6-4-12-24(15-18)21(25)10-7-16-5-3-11-23-14-16/h3,5,8-9,11,13-14,18H,4,6-7,10,12,15H2,1-2H3
• InChIKey: FGJHRHUZSGHFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: (3,4-dimethoxyphenyl){1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.440315
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0543027
• LogD (pH = 7.4): 2.1448922
• Log P: 2.1462145
• Molar Refractivity: 106.3967 cm^3
• Polarizability: 41.168926 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.83
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5