N-[3-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase ID: 747162
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(CC2)NCCn2cncc2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCCn1cncc1
• InChI: InChI=1S/C24H29N5O2/c1-31-23-8-3-2-7-22(23)24(30)27-20-5-4-6-21(17-20)29-13-9-19(10-14-29)26-12-16-28-15-11-25-18-28/h2-8,11,15,17-19,26H,9-10,12-14,16H2,1H3,(H,27,30)
• InChIKey: CVBLOZUKLMAALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[3-(4-{[2-(imidazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• Synonyms: N-[3-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1251494
• LogD (pH = 7.4): 0.03986481
• Log P: 2.5661883
• Molar Refractivity: 124.5802 cm^3
• Polarizability: 46.61195 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -4.85
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7