{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 594990
• Molecular Formular: C27H40N4O
• Molecular Mass: 436.6327
• Monoisotopic Mass: 436.32021192
• SMILES: c1(c(n(nc1)CC)C)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1ncc(c1C)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H40N4O/c1-3-31-21(2)25(17-28-31)19-29(20-27-9-6-14-32-27)18-22-10-12-30(13-11-22)26-15-23-7-4-5-8-24(23)16-26/h4-5,7-8,17,22,26-27H,3,6,9-16,18-20H2,1-2H3
• InChIKey: XZBLLSABPWNJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-5-methylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4186935
• LogD (pH = 7.4): 0.36195347
• Log P: 3.9176576
• Molar Refractivity: 144.2736 cm^3
• Polarizability: 51.13733 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.92
• LOG S: -3.41
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7