1-{4-[(5-ethylpyridin-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine

• ChemBase ID: 835383
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: C1(C(=O)N2CCN(CC2)C)NCCN(C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCNC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H29N5O/c1-3-15-4-5-16(20-12-15)13-22-7-6-19-17(14-22)18(24)23-10-8-21(2)9-11-23/h4-5,12,17,19H,3,6-11,13-14H2,1-2H3
• InChIKey: IQHZQRHXXOABNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(5-ethylpyridin-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{4-[(5-ethylpyridin-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine
• Synonyms: 1-[(5-ethyl-2-pyridinyl)methyl]-3-[(4-methyl-1-piperazinyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1481223
• LogD (pH = 7.4): -0.2872791
• Log P: 0.37797242
• Molar Refractivity: 95.8148 cm^3
• Polarizability: 37.621048 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -0.76
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 4