4-(dimethylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase ID: 570136
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)c1ccc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-24(2)21-12-10-19(11-13-21)22(26)23-20-9-6-15-25(17-20)16-14-18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,6,9,14-17H2,1-2H3,(H,23,26)
• InChIKey: TWQIROIHNPKJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 4-(dimethylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• Synonyms: 4-(dimethylamino)-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.788984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8712528
• LogD (pH = 7.4): 2.6410499
• Log P: 3.6529493
• Molar Refractivity: 109.0596 cm^3
• Polarizability: 41.210075 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: 4.17
• LOG S: -4.54
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5