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

• ChemBase ID: 697760
• Molecular Formular: C21H32ClN3O3
• Molecular Mass: 409.95008
• Monoisotopic Mass: 409.21321958
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C1CCOCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C21H32ClN3O3/c1-24(2)12-9-23-21(26)16-3-4-20(19(22)15-16)28-18-5-10-25(11-6-18)17-7-13-27-14-8-17/h3-4,15,17-18H,5-14H2,1-2H3,(H,23,26)
• InChIKey: PCEZXAMBKSEOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(oxan-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(oxan-4-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.690914
• LogD (pH = 7.4): -1.4760789
• Log P: 1.5005723
• Molar Refractivity: 113.2468 cm^3
• Polarizability: 43.805325 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -3.16
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6