4-methoxy-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 639336
• Molecular Formular: C20H30N4O3S
• Molecular Mass: 406.5422
• Monoisotopic Mass: 406.20386184
• SMILES: S(=O)(=O)(NCC1CN(Cc2n[nH]c(c2)C(C)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H30N4O3S/c1-15(2)20-11-17(22-23-20)14-24-10-4-5-16(13-24)12-21-28(25,26)19-8-6-18(27-3)7-9-19/h6-9,11,15-16,21H,4-5,10,12-14H2,1-3H3,(H,22,23)
• InChIKey: PMDGMXVXLUPTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzenesulfonamide
• Synonyms: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1717582
• LogD (pH = 7.4): 2.2964036
• Log P: 2.3714306
• Molar Refractivity: 111.6692 cm^3
• Polarizability: 43.659554 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.96
• LOG S: -3.73
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5