(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 569110
• Molecular Formular: C26H35N5O2
• Molecular Mass: 449.5884
• Monoisotopic Mass: 449.27907539
• SMILES: n1(c(CN(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN(Cc1cccn1c1ncccn1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H35N5O2/c1-32-18-17-30(21-24-8-5-14-31(24)26-27-12-6-13-28-26)19-22-10-15-29(16-11-22)20-23-7-3-4-9-25(23)33-2/h3-9,12-14,22H,10-11,15-21H2,1-2H3
• InChIKey: VVNHNMCAWOAHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.398669
• LogD (pH = 7.4): 0.83205724
• Log P: 3.5586712
• Molar Refractivity: 143.2293 cm^3
• Polarizability: 51.243732 Å^3
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.25
• LOG S: -1.97
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 9