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

• ChemBase ID: 829253
• Molecular Formular: C23H28ClN3O2
• Molecular Mass: 413.94032
• Monoisotopic Mass: 413.18700483
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3c4OCOc4ccc3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C23H28ClN3O2/c24-19-5-2-6-20(14-19)26-10-12-27(13-11-26)21-7-3-9-25(16-21)15-18-4-1-8-22-23(18)29-17-28-22/h1-2,4-6,8,14,21H,3,7,9-13,15-17H2
• InChIKey: YQTGHPBCPGRIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(3-chlorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(3-chlorophenyl)piperazine
• Synonyms: 1-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]-4-(3-chlorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3293277
• LogD (pH = 7.4): 3.1234207
• Log P: 4.3643694
• Molar Refractivity: 116.9513 cm^3
• Polarizability: 45.39576 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.21
• LOG S: -3.23
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4