3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase ID: 522480
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCCN3CCCC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C21H31N3O4/c1-16(25)24-12-7-18(8-13-24)28-20-15-17(5-6-19(20)27-2)21(26)22-9-14-23-10-3-4-11-23/h5-6,15,18H,3-4,7-14H2,1-2H3,(H,22,26)
• InChIKey: BOFSLDJZBQFXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxy-N-[2-(1-pyrrolidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3372636
• LogD (pH = 7.4): -0.56767696
• Log P: 0.4103621
• Molar Refractivity: 108.2419 cm^3
• Polarizability: 41.590675 Å^3
• Polar Surface Area: 71.11 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: 0.45
• LOG S: -2.35
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6