N,N-dimethyl-3-({[1-(propan-2-yl)piperidin-4-yl]amino}methyl)pyridin-2-amine

• ChemBase ID: 589321
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: c1(c(CNC2CCN(CC2)C(C)C)cccn1)N(C)C
• Canonical SMILES: CC(N1CCC(CC1)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C16H28N4/c1-13(2)20-10-7-15(8-11-20)18-12-14-6-5-9-17-16(14)19(3)4/h5-6,9,13,15,18H,7-8,10-12H2,1-4H3
• InChIKey: RDLXFOCXSFWZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-({[1-(propan-2-yl)piperidin-4-yl]amino}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-{[(1-isopropylpiperidin-4-yl)amino]methyl}-N,N-dimethylpyridin-2-amine
• Synonyms: 3-{[(1-isopropyl-4-piperidinyl)amino]methyl}-N,N-dimethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3022957
• LogD (pH = 7.4): -0.8813102
• Log P: 1.8166127
• Molar Refractivity: 86.5097 cm^3
• Polarizability: 33.16936 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -1.75
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 3