3-[(4-aminopiperidin-1-yl)sulfonyl]-N-(1,4-dioxan-2-ylmethyl)benzamide

• ChemBase ID: 464833
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1cc(C(=O)NCC2OCCOC2)ccc1
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C17H25N3O5S/c18-14-4-6-20(7-5-14)26(22,23)16-3-1-2-13(10-16)17(21)19-11-15-12-24-8-9-25-15/h1-3,10,14-15H,4-9,11-12,18H2,(H,19,21)
• InChIKey: LKKFUCXXEHZKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminopiperidin-1-yl)sulfonyl]-N-(1,4-dioxan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(4-aminopiperidin-1-ylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)benzamide
• Synonyms: 3-[(4-aminopiperidin-1-yl)sulfonyl]-N-(1,4-dioxan-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974953
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9113438
• LogD (pH = 7.4): -3.341007
• Log P: -0.89358604
• Molar Refractivity: 97.1544 cm^3
• Polarizability: 38.385963 Å^3
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -3.19
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 4