N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 622714
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CC#C
• InChI: InChI=1S/C24H27N3O2/c1-3-15-27(16-4-2)24(28)20-8-10-22(11-9-20)29-23-12-17-26(18-13-23)19-21-7-5-6-14-25-21/h1,4-11,14,23H,2,12-13,15-19H2
• InChIKey: YKCZNRPGRIPXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-allyl-N-2-propyn-1-yl-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0267503
• LogD (pH = 7.4): 2.4911914
• Log P: 2.6879785
• Molar Refractivity: 115.5205 cm^3
• Polarizability: 44.091915 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -4.05
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9