N-(1-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 323710
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C22H30N4O4/c1-29-16-17-6-5-11-25(13-17)22(28)15-26-14-19(12-23-26)24-21(27)10-9-18-7-3-4-8-20(18)30-2/h3-4,7-8,12,14,17H,5-6,9-11,13,15-16H2,1-2H3,(H,24,27)
• InChIKey: NGGQIFUADRJJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-(1-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• Synonyms: N-(1-{2-[3-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3417726
• LogD (pH = 7.4): 1.3417741
• Log P: 1.3417898
• Molar Refractivity: 126.5054 cm^3
• Polarizability: 43.74011 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -4.59
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7