N-(1-cycloheptylpiperidin-3-yl)-2,6-dimethoxybenzamide

• ChemBase ID: 449139
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C(=O)(c1c(OC)cccc1OC)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)NC1CCCN(C1)C1CCCCCC1)OC
• InChI: InChI=1S/C21H32N2O3/c1-25-18-12-7-13-19(26-2)20(18)21(24)22-16-9-8-14-23(15-16)17-10-5-3-4-6-11-17/h7,12-13,16-17H,3-6,8-11,14-15H2,1-2H3,(H,22,24)
• InChIKey: YSTJXVOSKQRGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-2,6-dimethoxybenzamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-2,6-dimethoxybenzamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-2,6-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.481925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17068662
• LogD (pH = 7.4): 1.6592876
• Log P: 3.4602678
• Molar Refractivity: 103.805 cm^3
• Polarizability: 40.366055 Å^3
• Polar Surface Area: 50.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -4.13
• Polar Surface Area: 50.8 Å^2