2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase ID: 318495
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: c1(C(=O)N(CC#C)CC=C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: C=CCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)CC#C
• InChI: InChI=1S/C23H28N2O4/c1-4-12-24(13-5-2)23(27)20-16-19(28-3)8-9-21(20)29-18-10-14-25(15-11-18)22(26)17-6-7-17/h1,5,8-9,16-18H,2,6-7,10-15H2,3H3
• InChIKey: BHVKLCYSYKMVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• Synonyms: N-allyl-2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-2-propyn-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.948725
• LogD (pH = 7.4): 1.9487252
• Log P: 1.9487252
• Molar Refractivity: 111.7206 cm^3
• Polarizability: 42.40066 Å^3
• Polar Surface Area: 59.08 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: 1.24
• LOG S: -4.0
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8