1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase ID: 696138
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc2c(c1)OCO2)NC1CC1
• InChI: InChI=1S/C22H31N3O3/c26-22(23-18-4-5-18)17-2-1-9-25(14-17)19-7-10-24(11-8-19)13-16-3-6-20-21(12-16)28-15-27-20/h3,6,12,17-19H,1-2,4-5,7-11,13-15H2,(H,23,26)
• InChIKey: KMXMIAOWADINNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.892464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7954774
• LogD (pH = 7.4): -0.98065627
• Log P: 1.6759983
• Molar Refractivity: 107.9767 cm^3
• Polarizability: 42.48779 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: 1.85
• LOG S: -3.59
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5