N-(pyridin-3-ylmethyl)-3-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}propanamide

• ChemBase ID: 655848
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1(C(=O)/C=C/c2sccc2)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C21H25N3O2S/c25-20(23-16-18-3-1-11-22-15-18)7-5-17-9-12-24(13-10-17)21(26)8-6-19-4-2-14-27-19/h1-4,6,8,11,14-15,17H,5,7,9-10,12-13,16H2,(H,23,25)/b8-6+
• InChIKey: IILWKRVGPDPYCF-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-3-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-3-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-pyridinylmethyl)-3-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2466521
• LogD (pH = 7.4): 2.3181784
• Log P: 2.3191922
• Molar Refractivity: 108.298 cm^3
• Polarizability: 41.294212 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -5.1
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7