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

• ChemBase ID: 397097
• Molecular Formular: C21H28ClN3O3
• Molecular Mass: 405.91832
• Monoisotopic Mass: 405.18191945
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3occc3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C21H28ClN3O3/c1-24(2)12-9-23-21(26)16-5-6-20(19(22)14-16)28-17-7-10-25(11-8-17)15-18-4-3-13-27-18/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,23,26)
• InChIKey: IVCKMHBILWBCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8930178
• LogD (pH = 7.4): 0.59782445
• Log P: 2.324106
• Molar Refractivity: 111.7748 cm^3
• Polarizability: 42.932247 Å^3
• Polar Surface Area: 57.95 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: 3.12
• LOG S: -3.49
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7