1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 449123
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: N1(C(=O)CCCn2ncnc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCCn2cncn2)C)ccc1OC
• InChI: InChI=1S/C22H33N5O3/c1-25(13-10-18-8-9-20(29-2)21(14-18)30-3)19-6-4-11-26(15-19)22(28)7-5-12-27-17-23-16-24-27/h8-9,14,16-17,19H,4-7,10-13,15H2,1-3H3
• InChIKey: JQCCPORQVSBTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6077058
• LogD (pH = 7.4): 0.029323637
• Log P: 1.5406538
• Molar Refractivity: 128.8144 cm^3
• Polarizability: 44.921757 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.18
• LOG S: -1.76
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8