N-[3-(1H-imidazol-1-yl)propyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 619100
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(C(=O)NCCCn2cncc2)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCCCn1cncc1
• InChI: InChI=1S/C24H29N5O2/c30-24(27-12-5-14-29-17-13-25-19-29)22-7-1-2-8-23(22)31-21-9-15-28(16-10-21)18-20-6-3-4-11-26-20/h1-4,6-8,11,13,17,19,21H,5,9-10,12,14-16,18H2,(H,27,30)
• InChIKey: BWIHPKLOBOWMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67010236
• LogD (pH = 7.4): 1.2253284
• Log P: 1.4718562
• Molar Refractivity: 120.6868 cm^3
• Polarizability: 46.31066 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -4.83
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9