3-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 793804
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)c1cc(N(C)C)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccc(c1)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H28N4O/c1-23(2)20-8-4-7-18(14-20)21(26)25(16-17-6-5-11-22-15-17)19-9-12-24(3)13-10-19/h4-8,11,14-15,19H,9-10,12-13,16H2,1-3H3
• InChIKey: AGIRHYNOZZWFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-(dimethylamino)-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9767794
• LogD (pH = 7.4): 0.8544831
• Log P: 1.9128889
• Molar Refractivity: 107.2652 cm^3
• Polarizability: 40.36961 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -1.77
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5