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

• ChemBase ID: 422753
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: n1(c(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C26H34N4O2/c1-28(16-12-21-10-11-25(31-2)26(17-21)32-3)23-8-5-14-29(19-23)20-24-9-6-15-30(24)22-7-4-13-27-18-22/h4,6-7,9-11,13,15,17-18,23H,5,8,12,14,16,19-20H2,1-3H3
• InChIKey: PONNGPHWIJHJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.009220819
• LogD (pH = 7.4): 1.5571443
• Log P: 3.7604907
• Molar Refractivity: 139.598 cm^3
• Polarizability: 50.8933 Å^3
• Polar Surface Area: 42.76 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: 4.36
• LOG S: -2.23
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7