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

• ChemBase ID: 672029
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)ccc1)c1cnccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H37N5O/c1-2-29-14-4-7-22(29)19-27-25(31)10-9-21-11-16-28(17-12-21)20-24-8-5-15-30(24)23-6-3-13-26-18-23/h3,5-6,8,13,15,18,21-22H,2,4,7,9-12,14,16-17,19-20H2,1H3,(H,27,31)
• InChIKey: DBVRIODBEAILPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.033716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7867672
• LogD (pH = 7.4): -0.35322908
• Log P: 2.5425212
• Molar Refractivity: 136.3295 cm^3
• Polarizability: 49.703156 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: -2.72
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8