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

• ChemBase ID: 827346
• Molecular Formular: C26H40N2O2
• Molecular Mass: 412.608
• Monoisotopic Mass: 412.30897853
• SMILES: N1(CCC(CN(CC2OCCC2)C/C=C/c2ccc(cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H40N2O2/c1-29-25-12-10-22(11-13-25)6-4-16-27(21-26-9-5-19-30-26)20-23-14-17-28(18-15-23)24-7-2-3-8-24/h4,6,10-13,23-24,26H,2-3,5,7-9,14-21H2,1H3/b6-4+
• InChIKey: JPDIPBAJHCLZKU-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.96
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 4.97

JChem

• Molar Refractivity: 126.3195 cm^3
• Polarizability: 49.25905 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9296222
• LogD (pH = 7.4): 0.4713816
• Log P: 4.627585