2-[(1-acetylpiperidin-4-yl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methoxybenzamide

• ChemBase ID: 445990
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: c1(C(=O)NCC(CN(C)C)(C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC(CN(C)C)(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H35N3O4/c1-16(26)25-11-9-17(10-12-25)29-20-8-7-18(28-6)13-19(20)21(27)23-14-22(2,3)15-24(4)5/h7-8,13,17H,9-12,14-15H2,1-6H3,(H,23,27)
• InChIKey: XCYVXDNMKRADMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methoxybenzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2947586
• LogD (pH = 7.4): -0.8771871
• Log P: 1.0361996
• Molar Refractivity: 114.3256 cm^3
• Polarizability: 44.151688 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.22
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6