N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase ID: 669652
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H32N2O4/c1-28-20-12-19(13-21(14-20)29-2)23(27)24-15-18-9-6-10-25(16-18)22(26)11-17-7-4-3-5-8-17/h7,12-14,18H,3-6,8-11,15-16H2,1-2H3,(H,24,27)
• InChIKey: UGGNLCWENYMPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3846006
• LogD (pH = 7.4): 2.3846018
• Log P: 2.3846018
• Molar Refractivity: 114.0283 cm^3
• Polarizability: 43.493305 Å^3
• Polar Surface Area: 67.87 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: 2.73
• LOG S: -5.33
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5