3-(1-methylpiperidin-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 865412
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(c2cc(CNC(=O)CCC3N(C)CCCC3)ccc2)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H31N3O/c1-22-12-3-2-8-18(22)10-11-20(24)21-16-17-7-6-9-19(15-17)23-13-4-5-14-23/h6-7,9,15,18H,2-5,8,10-14,16H2,1H3,(H,21,24)
• InChIKey: FLLMMIWNSZPZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.05766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72211176
• LogD (pH = 7.4): 0.6471566
• Log P: 2.759008
• Molar Refractivity: 100.6404 cm^3
• Polarizability: 38.534084 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.57
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6