N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 559064
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCC2N(CCC2)CC)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C23H35N3O4/c1-3-25-13-4-5-19(25)17-24-23(28)18-6-8-20(9-7-18)30-21-10-14-26(15-11-21)22(27)12-16-29-2/h6-9,19,21H,3-5,10-17H2,1-2H3,(H,24,28)
• InChIKey: GMGDAZXJOPAMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9353994
• LogD (pH = 7.4): -0.21371324
• Log P: 1.0474995
• Molar Refractivity: 117.3503 cm^3
• Polarizability: 45.28043 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.06
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7