N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 477060
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSCC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H26N4O3S/c26-21(15-1-2-18-19(13-15)28-14-27-18)23-20-3-8-22-25(20)17-4-9-24(10-5-17)16-6-11-29-12-7-16/h1-3,8,13,16-17H,4-7,9-12,14H2,(H,23,26)
• InChIKey: MPOQRYHFFUEYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3236961
• LogD (pH = 7.4): -0.11971187
• Log P: 2.0849814
• Molar Refractivity: 125.4193 cm^3
• Polarizability: 43.691708 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -4.51
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4