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

• ChemBase ID: 857360
• Molecular Formular: C21H30ClN3O3
• Molecular Mass: 407.9342
• Monoisotopic Mass: 407.19756952
• SMILES: C1(C(=O)N2CCC(Oc3c(cc(C(=O)NCCN(C)C)cc3)Cl)CC2)(CC1)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1(C)CC1)C
• InChI: InChI=1S/C21H30ClN3O3/c1-21(8-9-21)20(27)25-11-6-16(7-12-25)28-18-5-4-15(14-17(18)22)19(26)23-10-13-24(2)3/h4-5,14,16H,6-13H2,1-3H3,(H,23,26)
• InChIKey: GABNDMZJSNSBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78568864
• LogD (pH = 7.4): 0.96288866
• Log P: 2.102091
• Molar Refractivity: 110.9427 cm^3
• Polarizability: 42.808064 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.63
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6