3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(1-benzylpyrrolidin-3-yl)propanamide

• ChemBase ID: 561081
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c12c(non1)ccc(c2)CN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C26H33N5O2/c32-26(27-23-12-15-31(19-23)17-21-4-2-1-3-5-21)9-7-20-10-13-30(14-11-20)18-22-6-8-24-25(16-22)29-33-28-24/h1-6,8,16,20,23H,7,9-15,17-19H2,(H,27,32)
• InChIKey: XKUFVIADJZEJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(1-benzylpyrrolidin-3-yl)propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-(1-benzylpyrrolidin-3-yl)propanamide
• Synonyms: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-N-(1-benzyl-3-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.751789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6933823
• LogD (pH = 7.4): 0.7634394
• Log P: 3.078999
• Molar Refractivity: 130.1527 cm^3
• Polarizability: 51.156784 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.9
• LOG S: -3.31
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 8