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

• ChemBase ID: 472917
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: N1(C(=O)CCc2nccnc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCc2cnccn2)C)ccc1OC
• InChI: InChI=1S/C23H32N4O3/c1-26(14-10-18-6-8-21(29-2)22(15-18)30-3)20-5-4-13-27(17-20)23(28)9-7-19-16-24-11-12-25-19/h6,8,11-12,15-16,20H,4-5,7,9-10,13-14,17H2,1-3H3
• InChIKey: HHZCUABYDPLACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(pyrazin-2-yl)propan-1-one
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8315747
• LogD (pH = 7.4): -0.19478288
• Log P: 1.3165443
• Molar Refractivity: 116.3689 cm^3
• Polarizability: 45.351406 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.45
• LOG S: -1.96
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7