N-(1-cycloheptylpiperidin-3-yl)-3-[4-(dimethylamino)phenyl]propanamide

• ChemBase ID: 437243
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: N1(CC(NC(=O)CCc2ccc(N(C)C)cc2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H37N3O/c1-25(2)21-14-11-19(12-15-21)13-16-23(27)24-20-8-7-17-26(18-20)22-9-5-3-4-6-10-22/h11-12,14-15,20,22H,3-10,13,16-18H2,1-2H3,(H,24,27)
• InChIKey: JNCALDWCLWBGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-3-[4-(dimethylamino)phenyl]propanamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-3-[4-(dimethylamino)phenyl]propanamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-3-[4-(dimethylamino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.14065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81139547
• LogD (pH = 7.4): 2.16476
• Log P: 4.308388
• Molar Refractivity: 113.9596 cm^3
• Polarizability: 44.070953 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: 2
• H Donor: 1
• Log P: 4.74
• LOG S: -5.09
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5