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

• ChemBase ID: 485536
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: N1(C(CCNC(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H34N4O2/c1-28-16-4-6-22(28)11-15-27-25(30)20-7-9-23(10-8-20)31-24-12-17-29(18-13-24)19-21-5-2-3-14-26-21/h2-3,5,7-10,14,22,24H,4,6,11-13,15-19H2,1H3,(H,27,30)
• InChIKey: PFUVZHPESPEZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -3.79

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.063546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9509556
• LogD (pH = 7.4): -0.08174772
• Log P: 2.0491383
• Molar Refractivity: 123.9766 cm^3
• Polarizability: 48.06867 Å^3
• Polar Surface Area: 57.7 Å^2