ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 861148
• Molecular Formular: C21H29FN2S
• Molecular Mass: 360.5317632
• Monoisotopic Mass: 360.20354816
• SMILES: c1(cscc1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cscc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN2S/c1-2-23(16-20-9-12-25-17-20)14-19-6-4-10-24(15-19)11-8-18-5-3-7-21(22)13-18/h3,5,7,9,12-13,17,19H,2,4,6,8,10-11,14-16H2,1H3
• InChIKey: SUWSUGLRDCFDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine
• Synonyms: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-(3-thienylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.57706463
• LogD (pH = 7.4): 2.1201239
• Log P: 4.7366924
• Molar Refractivity: 106.2094 cm^3
• Polarizability: 40.72371 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.9
• LOG S: -3.46
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7