1-{4-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 331531
• Molecular Formular: C23H32N2O3S
• Molecular Mass: 416.57678
• Monoisotopic Mass: 416.21336389
• SMILES: c1(scc(c1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C(=O)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2csc(c2)C(=O)C)C)ccc1OC
• InChI: InChI=1S/C23H32N2O3S/c1-17(26)23-13-19(16-29-23)14-25-10-5-6-20(15-25)24(2)11-9-18-7-8-21(27-3)22(12-18)28-4/h7-8,12-13,16,20H,5-6,9-11,14-15H2,1-4H3
• InChIKey: IEIMSHHMVFEYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]thiophen-2-yl}ethanone
• Synonyms: 1-[4-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91376
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.41464847
• LogD (pH = 7.4): 2.0796447
• Log P: 3.5671723
• Molar Refractivity: 119.4177 cm^3
• Polarizability: 46.177547 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.83
• LOG S: -2.27
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7