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

• ChemBase ID: 473348
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: N1(C(=O)/C=C/c2ncccc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)/C=C/c1ccccn1
• InChI: InChI=1S/C25H30N4O3/c30-25(9-7-21-4-1-2-10-26-21)29-11-3-5-22(18-29)28-14-12-27(13-15-28)17-20-6-8-23-24(16-20)32-19-31-23/h1-2,4,6-10,16,22H,3,5,11-15,17-19H2/b9-7+
• InChIKey: XJNUEAOLGQGLFU-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.03867297
• LogD (pH = 7.4): 1.7634579
• Log P: 2.4715197
• Molar Refractivity: 123.7314 cm^3
• Polarizability: 48.06195 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.7
• LOG S: -2.53
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 5