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

• ChemBase ID: 535953
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: n1(c(CN(C2CN(CCc3ccccc3)CCC2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C23H29N5/c1-26(18-22-11-6-16-28(22)23-24-13-7-14-25-23)21-10-5-15-27(19-21)17-12-20-8-3-2-4-9-20/h2-4,6-9,11,13-14,16,21H,5,10,12,15,17-19H2,1H3
• InChIKey: CMRLMORYEOVGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3236999
• LogD (pH = 7.4): 1.9060653
• Log P: 4.0487814
• Molar Refractivity: 125.4388 cm^3
• Polarizability: 44.30689 Å^3
• Polar Surface Area: 37.19 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: 3.75
• LOG S: -2.59
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7