1-(5-chloropyridin-2-yl)-4-[(1-ethylpiperidin-2-yl)methyl]piperazine

• ChemBase ID: 701346
• Molecular Formular: C17H27ClN4
• Molecular Mass: 322.87608
• Monoisotopic Mass: 322.19242456
• SMILES: N1(c2ncc(cc2)Cl)CCN(CC2N(CC)CCCC2)CC1
• Canonical SMILES: CCN1CCCCC1CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H27ClN4/c1-2-21-8-4-3-5-16(21)14-20-9-11-22(12-10-20)17-7-6-15(18)13-19-17/h6-7,13,16H,2-5,8-12,14H2,1H3
• InChIKey: QXPBYCCHBYLJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[(1-ethylpiperidin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-[(1-ethylpiperidin-2-yl)methyl]piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-[(1-ethyl-2-piperidinyl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34456363
• LogD (pH = 7.4): 0.9067376
• Log P: 3.1948247
• Molar Refractivity: 94.078 cm^3
• Polarizability: 36.129993 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -2.1
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3