5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one

• ChemBase ID: 404098
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N1(CC(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O4/c25-20-6-2-16(13-24(20)17-3-4-17)21(26)23-9-7-22(8-10-23)12-15-1-5-18-19(11-15)28-14-27-18/h1,5,11,16-17H,2-4,6-10,12-14H2
• InChIKey: YYCSPZSQGTWTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
• IUPAC Traditional name: 5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
• Synonyms: 5-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-cyclopropyl-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.03617638
• LogD (pH = 7.4): 0.7396219
• Log P: 0.7680876
• Molar Refractivity: 103.0979 cm^3
• Polarizability: 40.35624 Å^3
• Polar Surface Area: 62.32 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: 1.62
• LOG S: 0.3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4