{[1-(2-methoxyethyl)piperidin-4-yl]methyl}bis(pyridin-4-ylmethyl)amine

• ChemBase ID: 552189
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N(Cc1ccncc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O/c1-26-15-14-24-12-6-21(7-13-24)18-25(16-19-2-8-22-9-3-19)17-20-4-10-23-11-5-20/h2-5,8-11,21H,6-7,12-18H2,1H3
• InChIKey: JHZXWSNMDUZPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}bis(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}bis(pyridin-4-ylmethyl)amine
• Synonyms: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N,N-bis(4-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.6429424
• LogD (pH = 7.4): -1.3969612
• Log P: 1.6442022
• Molar Refractivity: 106.2121 cm^3
• Polarizability: 41.40925 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -0.48
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8