3,5-dimethoxy-N-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 421834
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1(nccc1C)CCC(=O)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C22H30N4O4/c1-16-6-8-24-26(16)10-7-21(27)25-9-4-5-17(15-25)14-23-22(28)18-11-19(29-2)13-20(12-18)30-3/h6,8,11-13,17H,4-5,7,9-10,14-15H2,1-3H3,(H,23,28)
• InChIKey: QZKYYXMHZJSWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-({1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 3,5-dimethoxy-N-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0267018
• LogD (pH = 7.4): 1.0270816
• Log P: 1.0270865
• Molar Refractivity: 125.6524 cm^3
• Polarizability: 43.446434 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -4.89
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6