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

• ChemBase ID: 633384
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: N1(C(=O)NCCCC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H34N4O3/c1-2-3-8-23-22(27)26-9-4-5-19(16-26)25-12-10-24(11-13-25)15-18-6-7-20-21(14-18)29-17-28-20/h6-7,14,19H,2-5,8-13,15-17H2,1H3,(H,23,27)
• InChIKey: MBHFVJKJGIDUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butylpiperidine-1-carboxamide
• Synonyms: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-butyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.714693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.097826846
• LogD (pH = 7.4): 1.6585939
• Log P: 2.3101287
• Molar Refractivity: 113.3662 cm^3
• Polarizability: 44.353836 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -2.55
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 4