N-(2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)acetamide

• ChemBase ID: 472924
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)CNC(=O)C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CNC(=O)C
• InChI: InChI=1S/C17H25N3O4/c1-12(21)18-10-17(22)20-8-4-5-14(11-20)19-13-6-7-15(23-2)16(9-13)24-3/h6-7,9,14,19H,4-5,8,10-11H2,1-3H3,(H,18,21)
• InChIKey: SCZYKLXLGWIVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)acetamide
• IUPAC Traditional name: N-(2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)acetamide
• Synonyms: N-(2-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-2-oxoethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.884825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40478304
• LogD (pH = 7.4): -0.26559892
• Log P: -0.26349843
• Molar Refractivity: 91.4832 cm^3
• Polarizability: 34.805466 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -1.78
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4