1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]piperazine

• ChemBase ID: 692088
• Molecular Formular: C25H40N4O2
• Molecular Mass: 428.6107
• Monoisotopic Mass: 428.31512654
• SMILES: N1(CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H40N4O2/c1-2-9-26-11-7-22(8-12-26)29-10-3-4-23(19-29)28-15-13-27(14-16-28)18-21-5-6-24-25(17-21)31-20-30-24/h5-6,17,22-23H,2-4,7-16,18-20H2,1H3
• InChIKey: CPQQJLPKLHVQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]piperazine
• Synonyms: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1'-propyl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.213142
• LogD (pH = 7.4): -0.8368893
• Log P: 2.7753413
• Molar Refractivity: 126.3717 cm^3
• Polarizability: 49.868095 Å^3
• Polar Surface Area: 31.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.01
• LOG S: -0.43
• Polar Surface Area: 31.42 Å^2
• Rotatable Bonds: 4