3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase ID: 862599
• Molecular Formular: C26H42N4O
• Molecular Mass: 426.63788
• Monoisotopic Mass: 426.33586198
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1ccccc1)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1ccccc1)NCCN1CCCCC1
• InChI: InChI=1S/C26H42N4O/c31-26(27-14-20-28-15-5-2-6-16-28)12-11-24-22-29(21-23-9-3-1-4-10-23)19-13-25(24)30-17-7-8-18-30/h1,3-4,9-10,24-25H,2,5-8,11-22H2,(H,27,31)/t24-,25+/m0/s1
• InChIKey: WFKOCYFYNCFUAO-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• Synonyms: 3-[(3S*,4R*)-1-benzyl-4-(1-pyrrolidinyl)-3-piperidinyl]-N-[2-(1-piperidinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.109375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.316847
• LogD (pH = 7.4): -1.341362
• Log P: 2.6812093
• Molar Refractivity: 129.7566 cm^3
• Polarizability: 50.78895 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -2.26
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 9