1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cyclopropanecarbonylpiperidin-3-yl)piperazine

• ChemBase ID: 433356
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)C2CC2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(C1CC1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N3O3/c25-21(17-4-5-17)24-7-1-2-18(14-24)23-10-8-22(9-11-23)13-16-3-6-19-20(12-16)27-15-26-19/h3,6,12,17-18H,1-2,4-5,7-11,13-15H2
• InChIKey: HGKMAYOFMKVQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cyclopropanecarbonylpiperidin-3-yl)piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cyclopropanecarbonylpiperidin-3-yl)piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(cyclopropylcarbonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5030692
• LogD (pH = 7.4): 1.2486548
• Log P: 1.8758953
• Molar Refractivity: 103.3184 cm^3
• Polarizability: 40.647522 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.79
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4