N-(1-phenylethyl)-4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 625169
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(NCc3cnccc3)CC2)cc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C26H30N4O/c1-20(22-7-3-2-4-8-22)29-26(31)23-9-11-25(12-10-23)30-16-13-24(14-17-30)28-19-21-6-5-15-27-18-21/h2-12,15,18,20,24,28H,13-14,16-17,19H2,1H3,(H,29,31)
• InChIKey: VVKMEHLBXAHWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30590764
• LogD (pH = 7.4): 1.5472027
• Log P: 3.4472132
• Molar Refractivity: 126.1052 cm^3
• Polarizability: 48.13877 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -5.77
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7