N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 389276
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1CN(C(=O)CC1)CCCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-26(15-18-9-11-20-21(14-18)25-30-24-20)23(29)19-10-12-22(28)27(16-19)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,11,14,19H,5,8,10,12-13,15-16H2,1H3
• InChIKey: KBJJXQGISOZCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6398954
• LogD (pH = 7.4): 2.6398957
• Log P: 2.6398957
• Molar Refractivity: 114.1151 cm^3
• Polarizability: 44.50542 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.0
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 7