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

• ChemBase ID: 517533
• Molecular Formular: C21H30N2O2S
• Molecular Mass: 374.5401
• Monoisotopic Mass: 374.20279921
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cscc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cscc2)C)ccc1OC
• InChI: InChI=1S/C21H30N2O2S/c1-22(11-8-17-6-7-20(24-2)21(13-17)25-3)19-5-4-10-23(15-19)14-18-9-12-26-16-18/h6-7,9,12-13,16,19H,4-5,8,10-11,14-15H2,1-3H3
• InChIKey: KBMCMHIKTBONTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thiophen-3-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thiophen-3-ylmethyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-thienylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19657737
• LogD (pH = 7.4): 1.6489025
• Log P: 3.8770854
• Molar Refractivity: 109.2308 cm^3
• Polarizability: 42.42725 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.27
• LOG S: -2.49
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6