N-cyclopropyl-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 535588
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(Cc3cc4c(OCCO4)cc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2)NC1CC1
• InChI: InChI=1S/C23H33N3O3/c27-23(24-19-2-3-19)18-5-11-26(12-6-18)20-7-9-25(10-8-20)16-17-1-4-21-22(15-17)29-14-13-28-21/h1,4,15,18-20H,2-3,5-14,16H2,(H,24,27)
• InChIKey: LNITVMAGSWPIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0606225
• LogD (pH = 7.4): -1.089122
• Log P: 1.4099898
• Molar Refractivity: 113.3212 cm^3
• Polarizability: 44.331184 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.51
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5