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

• ChemBase ID: 553656
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: C(=O)(N(Cc1occc1)CC#C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: C#CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1ccco1
• InChI: InChI=1S/C26H27N3O3/c1-2-15-29(20-25-7-5-18-31-25)26(30)21-8-10-23(11-9-21)32-24-12-16-28(17-13-24)19-22-6-3-4-14-27-22/h1,3-11,14,18,24H,12-13,15-17,19-20H2
• InChIKey: MWYVPVFWZLLQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-furylmethyl)-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): 1.0802923
• LogD (pH = 7.4): 2.5446887
• Log P: 2.7414484
• Molar Refractivity: 123.3613 cm^3
• Polarizability: 47.099007 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.14
• LOG S: -4.7
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 9