3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 689403
• Molecular Formular: C20H32ClN3O3
• Molecular Mass: 397.93938
• Monoisotopic Mass: 397.21321958
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C20H32ClN3O3/c1-15(14-26-4)24-10-7-17(8-11-24)27-19-6-5-16(13-18(19)21)20(25)22-9-12-23(2)3/h5-6,13,15,17H,7-12,14H2,1-4H3,(H,22,25)
• InChIKey: OOWSXVHEVLEYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-methoxy-1-methylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9386322
• LogD (pH = 7.4): -0.46070918
• Log P: 1.9089857
• Molar Refractivity: 110.2336 cm^3
• Polarizability: 42.690403 Å^3
• Polar Surface Area: 54.04 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: 2.5
• LOG S: -3.05
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7