N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thiophene-3-carbonyl)piperidin-3-amine

• ChemBase ID: 734522
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: N1(C(=O)c2cscc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cscc2)C)ccc1OC
• InChI: InChI=1S/C21H28N2O3S/c1-22(11-8-16-6-7-19(25-2)20(13-16)26-3)18-5-4-10-23(14-18)21(24)17-9-12-27-15-17/h6-7,9,12-13,15,18H,4-5,8,10-11,14H2,1-3H3
• InChIKey: MQKPRGUQZLBSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thiophene-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thiophene-3-carbonyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-thienylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08584075
• LogD (pH = 7.4): 1.7228266
• Log P: 3.233681
• Molar Refractivity: 109.5599 cm^3
• Polarizability: 41.910873 Å^3
• Polar Surface Area: 42.01 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: 3.22
• LOG S: -3.37
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5