N-(2,4-dimethoxyphenyl)-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 367747
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H32N4O3/c1-28-22-7-5-4-6-20(22)26-24(28)17-29-14-12-18(13-15-29)8-11-25(30)27-21-10-9-19(31-2)16-23(21)32-3/h4-7,9-10,16,18H,8,11-15,17H2,1-3H3,(H,27,30)
• InChIKey: USKVMNMBJHUFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.80939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.979487
• LogD (pH = 7.4): 2.7224522
• Log P: 3.3229835
• Molar Refractivity: 126.4966 cm^3
• Polarizability: 49.608395 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -4.8
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6