1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine

• ChemBase ID: 1606
• Molecular Formular: C25H27ClN4O3S
• Molecular Mass: 499.02488
• Monoisotopic Mass: 498.14923942
• SMILES: Clc1ccc2cc(ccc2c1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ccncc1
• Canonical SMILES: Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2
• InChIKey: ZLAKCKVFSRSENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(6-chloronaphthalen-2-ylsulfonyl)-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine
• Synonyms: [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone

Database IDs

• PubChem SID: 160965063; 46507292
• PubChem CID: 446399

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8711857
• LogD (pH = 7.4): 2.0134125
• Log P: 2.8542376
• Molar Refractivity: 133.6535 cm^3
• Polarizability: 52.970436 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -4.16
• Solubility (Water): 3.43e-02 g/l

DETAILS

DrugBank - DB01836

Drug information: experimental