1-(adamantan-2-yl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase ID: 399708
• Molecular Formular: C21H39N3
• Molecular Mass: 333.55446
• Monoisotopic Mass: 333.31439826
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C1C2CC3CC1CC(C2)C3)C)C
• InChI: InChI=1S/C21H39N3/c1-22(2)7-5-8-23(3)20-6-4-9-24(15-20)21-18-11-16-10-17(13-18)14-19(21)12-16/h16-21H,4-15H2,1-3H3
• InChIKey: YXRNRHCPCVVZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-(adamantan-2-yl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• Synonyms: N-[1-(2-adamantyl)-3-piperidinyl]-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.033539
• LogD (pH = 7.4): -2.598226
• Log P: 2.9287853
• Molar Refractivity: 103.5531 cm^3
• Polarizability: 41.115604 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.37
• LOG S: -0.9
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5