[(4-fluoro-3-methoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 511957
• Molecular Formular: C21H29FN2O2
• Molecular Mass: 360.4655632
• Monoisotopic Mass: 360.2213064
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(cc2)F)OC)C)CC1
• Canonical SMILES: COc1cc(ccc1F)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H29FN2O2/c1-16-4-6-19(26-16)15-24-10-8-17(9-11-24)13-23(2)14-18-5-7-20(22)21(12-18)25-3/h4-7,12,17H,8-11,13-15H2,1-3H3
• InChIKey: SEIOQHOMKLZFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluoro-3-methoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: [(4-fluoro-3-methoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• Synonyms: (4-fluoro-3-methoxybenzyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.969365
• LogD (pH = 7.4): 0.16443875
• Log P: 3.3713613
• Molar Refractivity: 103.7026 cm^3
• Polarizability: 39.61175 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.12
• LOG S: -2.92
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 6