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

• ChemBase ID: 583441
• Molecular Formular: C22H32N6
• Molecular Mass: 380.52968
• Monoisotopic Mass: 380.26884505
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC2CCN(CC2)CC)cccn1
• Canonical SMILES: CCN1CCC(CC1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H32N6/c1-2-26-12-8-20(9-13-26)25-18-19-6-5-11-24-22(19)28-16-14-27(15-17-28)21-7-3-4-10-23-21/h3-7,10-11,20,25H,2,8-9,12-18H2,1H3
• InChIKey: BIYHGPYFZRLCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)piperidin-4-amine
• IUPAC Traditional name: 1-ethyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)piperidin-4-amine
• Synonyms: 1-ethyl-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5463023
• LogD (pH = 7.4): -0.09932341
• Log P: 2.5150626
• Molar Refractivity: 116.7961 cm^3
• Polarizability: 44.108597 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.61
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5