2,4-dimethyl-N-(4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 375831
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3cnccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C26H30N4O/c1-19-5-10-25(20(2)16-19)26(31)29-23-6-8-24(9-7-23)30-14-11-22(12-15-30)28-18-21-4-3-13-27-17-21/h3-10,13,16-17,22,28H,11-12,14-15,18H2,1-2H3,(H,29,31)
• InChIKey: WUCJJFIBEWBYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-(4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-(4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• Synonyms: 2,4-dimethyl-N-(4-{4-[(3-pyridinylmethyl)amino]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2041491
• LogD (pH = 7.4): 2.4504972
• Log P: 4.350576
• Molar Refractivity: 128.7146 cm^3
• Polarizability: 48.17076 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -5.92
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6