1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}but-3-en-1-one

• ChemBase ID: 350915
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)CC=C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N3O3/c1-2-4-21(25)24-8-3-5-18(15-24)23-11-9-22(10-12-23)14-17-6-7-19-20(13-17)27-16-26-19/h2,6-7,13,18H,1,3-5,8-12,14-16H2
• InChIKey: LSQAANTXMAFLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}but-3-en-1-one
• IUPAC Traditional name: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}but-3-en-1-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(3-butenoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.51434606
• LogD (pH = 7.4): 1.2481396
• Log P: 1.9372156
• Molar Refractivity: 105.1912 cm^3
• Polarizability: 41.132236 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -0.09
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5