N-cyclohexyl-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide

• ChemBase ID: 752971
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: C(=O)(N(C1CCCCC1)CC#C)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(C1CCCCC1)CC#C
• InChI: InChI=1S/C24H32N2O4/c1-3-15-26(20-7-5-4-6-8-20)24(28)19-9-11-21(12-10-19)30-22-13-16-25(17-14-22)23(27)18-29-2/h1,9-12,20,22H,4-8,13-18H2,2H3
• InChIKey: RTYKEFASHGYFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: N-cyclohexyl-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• Synonyms: N-cyclohexyl-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2204993
• LogD (pH = 7.4): 2.2204995
• Log P: 2.2204995
• Molar Refractivity: 116.1631 cm^3
• Polarizability: 44.496952 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.85
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7