3-[1-(adamantan-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 709394
• Molecular Formular: C22H39N3O
• Molecular Mass: 361.56456
• Monoisotopic Mass: 361.30931288
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CCC(CC1)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C22H39N3O/c1-24(2)10-7-23-21(26)4-3-16-5-8-25(9-6-16)22-19-12-17-11-18(14-19)15-20(22)13-17/h16-20,22H,3-15H2,1-2H3,(H,23,26)
• InChIKey: ROPSPAKXWUZUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(adamantan-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(adamantan-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• Synonyms: 3-[1-(2-adamantyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.86531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8791432
• LogD (pH = 7.4): -1.9550401
• Log P: 2.5076308
• Molar Refractivity: 107.7343 cm^3
• Polarizability: 42.603836 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: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -2.64
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6