N,N-dimethyl-4-[(1E)-3-{4-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-1-en-1-yl]aniline

• ChemBase ID: 857107
• Molecular Formular: C27H34N4O
• Molecular Mass: 430.58506
• Monoisotopic Mass: 430.27326173
• SMILES: c1(nc2c(n1C1CCN(CC1)C/C=C/c1ccc(N(C)C)cc1)cccc2)C1OCCC1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1)C
• InChI: InChI=1S/C27H34N4O/c1-29(2)22-13-11-21(12-14-22)7-5-17-30-18-15-23(16-19-30)31-25-9-4-3-8-24(25)28-27(31)26-10-6-20-32-26/h3-5,7-9,11-14,23,26H,6,10,15-20H2,1-2H3/b7-5+
• InChIKey: ZETGYYQNBINQSF-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[(1E)-3-{4-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-1-en-1-yl]aniline
• IUPAC Traditional name: N,N-dimethyl-4-[(1E)-3-{4-[2-(oxolan-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-1-en-1-yl]aniline
• Synonyms: N,N-dimethyl-4-((1E)-3-{4-[2-(tetrahydro-2-furanyl)-1H-benzimidazol-1-yl]-1-piperidinyl}-1-propen-1-yl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4659303
• LogD (pH = 7.4): 3.2649176
• Log P: 4.519116
• Molar Refractivity: 132.8565 cm^3
• Polarizability: 51.738503 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.13
• LOG S: -6.2
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5