N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 562709
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)ccc1)c1ncccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H37N5O/c1-2-29-15-5-7-22(29)19-27-25(31)11-10-21-12-17-28(18-13-21)20-23-8-6-16-30(23)24-9-3-4-14-26-24/h3-4,6,8-9,14,16,21-22H,2,5,7,10-13,15,17-20H2,1H3,(H,27,31)
• InChIKey: PMGALUIDRCRBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.028479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0694017
• LogD (pH = 7.4): 0.26713684
• Log P: 3.1369786
• Molar Refractivity: 136.643 cm^3
• Polarizability: 49.016975 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -3.48
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8