2-(1-propylpiperidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 859121
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(c2cc(CNC(=O)CC3CCN(CC3)CCC)ccc2)CCCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-2-10-23-13-8-18(9-14-23)16-21(25)22-17-19-6-5-7-20(15-19)24-11-3-4-12-24/h5-7,15,18H,2-4,8-14,16-17H2,1H3,(H,22,25)
• InChIKey: RAMJNEJTNDMXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-propylpiperidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(1-propylpiperidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(1-propyl-4-piperidinyl)-N-[3-(1-pyrrolidinyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.078615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44768682
• LogD (pH = 7.4): 1.0425136
• Log P: 2.98626
• Molar Refractivity: 105.5188 cm^3
• Polarizability: 40.378696 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.16
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7