3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 449197
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC3CC=CCC3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)CC1CCC=CC1)C(=O)NC1CC1
• InChI: InChI=1S/C23H32N2O3/c1-27-21-10-7-18(23(26)24-19-8-9-19)15-22(21)28-20-11-13-25(14-12-20)16-17-5-3-2-4-6-17/h2-3,7,10,15,17,19-20H,4-6,8-9,11-14,16H2,1H3,(H,24,26)
• InChIKey: XINQDBYDGKUMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• IUPAC Traditional name: 3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• Synonyms: 3-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]oxy}-N-cyclopropyl-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8074045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43138725
• LogD (pH = 7.4): 0.7737368
• Log P: 2.9769518
• Molar Refractivity: 112.4834 cm^3
• Polarizability: 43.075825 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.73
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6