3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 542018
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1(c(nccc1)N)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1cccnc1N)N(C)C
• InChI: InChI=1S/C15H26N4/c1-12(18(2)3)13-6-9-19(10-7-13)11-14-5-4-8-17-15(14)16/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H2,16,17)
• InChIKey: VPSUNOLKFNUUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• Synonyms: 3-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}methyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.0003495
• LogD (pH = 7.4): -2.5049977
• Log P: 1.3664837
• Molar Refractivity: 82.1456 cm^3
• Polarizability: 31.324932 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -1.05
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4