3-{[1-(2-cyclopropylacetyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

• ChemBase ID: 373941
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: N1(C(=O)CC2CC2)CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)CC1CC1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H33N3O4/c1-24(2)13-10-23-22(27)17-6-7-19(28-3)20(15-17)29-18-8-11-25(12-9-18)21(26)14-16-4-5-16/h6-7,15-16,18H,4-5,8-14H2,1-3H3,(H,23,27)
• InChIKey: KEGKPDRYIOSREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-cyclopropylacetyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• IUPAC Traditional name: 3-{[1-(2-cyclopropylacetyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• Synonyms: 3-{[1-(cyclopropylacetyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9148169
• LogD (pH = 7.4): -0.16624008
• Log P: 0.9729623
• Molar Refractivity: 112.6752 cm^3
• Polarizability: 43.42802 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -3.1
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7