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

• ChemBase ID: 360497
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3S/c1-14(12-28-2)23-9-6-16(7-10-23)24-19(5-8-21-24)22-20(25)15-3-4-17-18(11-15)27-13-26-17/h3-5,8,11,14,16H,6-7,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: CXKYLGBUSCPJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83693737
• LogD (pH = 7.4): 0.66825485
• Log P: 2.4412653
• Molar Refractivity: 122.5109 cm^3
• Polarizability: 42.57608 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -4.16
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5