N-(1H-indol-4-ylmethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 350169
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(C(=O)NCc2c3c([nH]cc3)ccc2)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C24H27N3O4/c1-30-16-23(28)27-13-10-18(11-14-27)31-22-8-3-2-6-20(22)24(29)26-15-17-5-4-7-21-19(17)9-12-25-21/h2-9,12,18,25H,10-11,13-16H2,1H3,(H,26,29)
• InChIKey: AGAMJFBLXFLLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-ylmethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(1H-indol-4-ylmethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(1H-indol-4-ylmethyl)-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Log P: 1.7927049
• Molar Refractivity: 118.3711 cm^3
• Polarizability: 46.374157 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.067835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7927049
• LogD (pH = 7.4): 1.7927048

供应商提供(Chembridge)

• Log P: 1.93
• LOG S: -4.73
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2