4-[(dimethylamino)methyl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide

• ChemBase ID: 406263
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: C(=O)(NC1(CN2CCCC2)CCCCC1)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)NC1(CCCCC1)CN1CCCC1)C
• InChI: InChI=1S/C21H33N3O/c1-23(2)16-18-8-10-19(11-9-18)20(25)22-21(12-4-3-5-13-21)17-24-14-6-7-15-24/h8-11H,3-7,12-17H2,1-2H3,(H,22,25)
• InChIKey: OSBIPGIGUYEXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide
• Synonyms: 4-[(dimethylamino)methyl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1488914
• LogD (pH = 7.4): 0.010184764
• Log P: 3.1364403
• Molar Refractivity: 105.0397 cm^3
• Polarizability: 40.54986 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.41
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6