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

• ChemBase ID: 549070
• Molecular Formular: C23H38N4O2
• Molecular Mass: 402.57342
• Monoisotopic Mass: 402.29947648
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1ccccc1)N(C)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C23H38N4O2/c1-25(2)22-10-12-27(18-20-6-4-3-5-7-20)19-21(22)8-9-23(28)24-11-13-26-14-16-29-17-15-26/h3-7,21-22H,8-19H2,1-2H3,(H,24,28)/t21-,22+/m0/s1
• InChIKey: WEEJWLPRGFORCS-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.01142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.7171974
• LogD (pH = 7.4): -1.6559331
• Log P: 1.2065454
• Molar Refractivity: 119.1481 cm^3
• Polarizability: 46.663 Å^3
• Polar Surface Area: 48.05 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: 1.22
• LOG S: -0.26
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8