4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 568023
• Molecular Formular: C28H31N5O
• Molecular Mass: 453.57864
• Monoisotopic Mass: 453.25286064
• SMILES: n1(ccc2c1cccc2)CCNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C28H31N5O/c34-28(31-21-22-4-3-14-29-20-22)24-7-9-26(10-8-24)32-17-12-25(13-18-32)30-15-19-33-16-11-23-5-1-2-6-27(23)33/h1-11,14,16,20,25,30H,12-13,15,17-19,21H2,(H,31,34)
• InChIKey: JXNYDJBAWUKDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13111806
• LogD (pH = 7.4): 0.7824358
• Log P: 3.4303238
• Molar Refractivity: 137.146 cm^3
• Polarizability: 53.286274 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -6.68
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8