1-[(3-methoxyphenyl)methyl]-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 318227
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1(c2ncccn2)c(ccc1)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cccn1c1ncccn1
• InChI: InChI=1S/C22H27N5O/c1-28-21-9-2-6-18(14-21)16-26-12-3-7-19(17-26)25-15-20-8-4-13-27(20)22-23-10-5-11-24-22/h2,4-6,8-11,13-14,19,25H,3,7,12,15-17H2,1H3
• InChIKey: KJTPGCRLRNKJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4587003
• LogD (pH = 7.4): 1.4705187
• Log P: 3.219401
• Molar Refractivity: 121.8523 cm^3
• Polarizability: 43.18918 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.91
• LOG S: -2.62
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 6