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

• ChemBase ID: 540109
• Molecular Formular: C24H30N4
• Molecular Mass: 374.5218
• Monoisotopic Mass: 374.24704698
• SMILES: n1(c(CN(C2CN(CCc3ccccc3)CCC2)C)ccc1)c1ncccc1
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H30N4/c1-26(19-23-12-8-17-28(23)24-13-5-6-15-25-24)22-11-7-16-27(20-22)18-14-21-9-3-2-4-10-21/h2-6,8-10,12-13,15,17,22H,7,11,14,16,18-20H2,1H3
• InChIKey: SOQLWKKRSMBVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9239658
• LogD (pH = 7.4): 2.513709
• Log P: 4.670291
• Molar Refractivity: 126.9851 cm^3
• Polarizability: 45.22111 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -3.37
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7