5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 696710
• Molecular Formular: C26H33ClN4O3
• Molecular Mass: 485.01822
• Monoisotopic Mass: 484.22411862
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C1CCC(N1CC(c1cccnc1)N1CCCCC1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H33ClN4O3/c27-22-14-25-24(33-18-34-25)13-20(22)16-29-10-8-21-6-7-26(32)31(21)17-23(19-5-4-9-28-15-19)30-11-2-1-3-12-30/h4-5,9,13-15,21,23,29H,1-3,6-8,10-12,16-18H2
• InChIKey: JVHRSHIVHBDAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6441777
• LogD (pH = 7.4): 0.71592224
• Log P: 2.7867198
• Molar Refractivity: 131.8859 cm^3
• Polarizability: 51.939705 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.22
• LOG S: -1.35
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 9