[(1-cyclopentylpiperidin-4-yl)methyl][(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine

• ChemBase ID: 823278
• Molecular Formular: C26H40N2O2
• Molecular Mass: 412.608
• Monoisotopic Mass: 412.30897853
• SMILES: N1(CCC(CN(CC2OCCC2)C/C=C/c2c(OC)cccc2)CC1)C1CCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H40N2O2/c1-29-26-13-5-2-8-23(26)9-6-16-27(21-25-12-7-19-30-25)20-22-14-17-28(18-15-22)24-10-3-4-11-24/h2,5-6,8-9,13,22,24-25H,3-4,7,10-12,14-21H2,1H3/b9-6+
• InChIKey: UXMCPSAVOMORJS-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl][(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl][(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine
• Synonyms: (2E)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8826381
• LogD (pH = 7.4): 0.5448409
• Log P: 4.627585
• Molar Refractivity: 126.3195 cm^3
• Polarizability: 49.26139 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.97
• LOG S: -4.11
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8