N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 670138
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: n1(c(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccc1)c1ncccn1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C25H33N5O2/c1-28(16-11-20-9-10-23(31-2)24(17-20)32-3)21-7-4-14-29(18-21)19-22-8-5-15-30(22)25-26-12-6-13-27-25/h5-6,8-10,12-13,15,17,21H,4,7,11,14,16,18-19H2,1-3H3
• InChIKey: CMQGASSUSPJRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.18397646
• LogD (pH = 7.4): 1.554016
• Log P: 3.7334387
• Molar Refractivity: 138.3652 cm^3
• Polarizability: 49.309326 Å^3
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.41
• LOG S: -2.54
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 7