1-(cyclohex-1-ene-1-carbonyl)-N-(3,4-dimethoxyphenyl)piperidin-3-amine

• ChemBase ID: 430323
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)C2=CCCCC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-24-18-11-10-16(13-19(18)25-2)21-17-9-6-12-22(14-17)20(23)15-7-4-3-5-8-15/h7,10-11,13,17,21H,3-6,8-9,12,14H2,1-2H3
• InChIKey: KKWSNDCFORIPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-1-ene-1-carbonyl)-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(cyclohex-1-ene-1-carbonyl)-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• Synonyms: 1-(1-cyclohexen-1-ylcarbonyl)-N-(3,4-dimethoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6519678
• LogD (pH = 7.4): 2.8033564
• Log P: 2.8056748
• Molar Refractivity: 100.7578 cm^3
• Polarizability: 38.112404 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.66
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3