2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 661790
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(c2c(C#N)cccn2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncccc2C#N)C)ccc1OC
• InChI: InChI=1S/C22H28N4O2/c1-25(13-10-17-8-9-20(27-2)21(14-17)28-3)19-7-5-12-26(16-19)22-18(15-23)6-4-11-24-22/h4,6,8-9,11,14,19H,5,7,10,12-13,16H2,1-3H3
• InChIKey: RBERYVWQKOYDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.15889345
• LogD (pH = 7.4): 1.5640087
• Log P: 3.4961717
• Molar Refractivity: 111.8891 cm^3
• Polarizability: 42.485817 Å^3
• Polar Surface Area: 61.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -3.7
• Polar Surface Area: 61.62 Å^2
• Rotatable Bonds: 7