3-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 393829
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(NCc1cnccc1)c1cc(OC2CCN(C/C(=C/C)/C)CC2)ccc1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1)\C
• InChI: InChI=1S/C23H29N3O2/c1-3-18(2)17-26-12-9-21(10-13-26)28-22-8-4-7-20(14-22)23(27)25-16-19-6-5-11-24-15-19/h3-8,11,14-15,21H,9-10,12-13,16-17H2,1-2H3,(H,25,27)/b18-3+
• InChIKey: ODZMVYAVJYKYTC-JFQJCAQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-({1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}oxy)-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26349708
• LogD (pH = 7.4): 1.532176
• Log P: 2.7847438
• Molar Refractivity: 113.5213 cm^3
• Polarizability: 43.348797 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.69
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7