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

• ChemBase ID: 476957
• Molecular Formular: C22H29ClN4O2
• Molecular Mass: 416.94426
• Monoisotopic Mass: 416.19790387
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ncccc3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C22H29ClN4O2/c1-26(2)14-11-25-22(28)17-6-7-21(20(23)15-17)29-19-8-12-27(13-9-19)16-18-5-3-4-10-24-18/h3-7,10,15,19H,8-9,11-14,16H2,1-2H3,(H,25,28)
• InChIKey: HMLBHZIZIBZPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3356185
• LogD (pH = 7.4): 0.8220188
• Log P: 2.1276588
• Molar Refractivity: 116.7048 cm^3
• Polarizability: 45.156197 Å^3
• Polar Surface Area: 57.7 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: 2.44
• LOG S: -3.67
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7