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

• ChemBase ID: 560105
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: n1(c(CN2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)ccc1)c1cnccc1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)Cc1cccn1c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C26H33N5O/c1-29(18-13-23-8-2-3-15-28-23)26(32)12-11-22-7-5-16-30(20-22)21-25-10-6-17-31(25)24-9-4-14-27-19-24/h2-4,6,8-10,14-15,17,19,22H,5,7,11-13,16,18,20-21H2,1H3
• InChIKey: UXKCPFWRSLIUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30061847
• LogD (pH = 7.4): 1.5775867
• Log P: 2.8284192
• Molar Refractivity: 137.8032 cm^3
• Polarizability: 50.235962 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -3.62
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 9