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

• ChemBase ID: 452520
• Molecular Formular: C25H29ClN4O
• Molecular Mass: 436.97696
• Monoisotopic Mass: 436.20298925
• SMILES: n1(c(CN2CCC(CCC(=O)NCc3cc(Cl)ccc3)CC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H29ClN4O/c26-22-5-1-4-21(16-22)17-28-25(31)9-8-20-10-14-29(15-11-20)19-24-7-3-13-30(24)23-6-2-12-27-18-23/h1-7,12-13,16,18,20H,8-11,14-15,17,19H2,(H,28,31)
• InChIKey: PUBCEHLSQRMMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8143579
• LogD (pH = 7.4): 2.587971
• Log P: 4.030022
• Molar Refractivity: 135.768 cm^3
• Polarizability: 49.293404 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -4.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8