N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 779866
• Molecular Formular: C21H36N4O3
• Molecular Mass: 392.53554
• Monoisotopic Mass: 392.27874103
• SMILES: n1n(cc(c1)CCC(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1cnn(c1)C)CC1CCCO1
• InChI: InChI=1S/C21H36N4O3/c1-23-15-19(14-22-23)5-6-21(26)25(17-20-4-3-12-28-20)16-18-7-9-24(10-8-18)11-13-27-2/h14-15,18,20H,3-13,16-17H2,1-2H3
• InChIKey: OIIJTXWXSNANDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.123015
• LogD (pH = 7.4): -0.45819432
• Log P: 0.98285276
• Molar Refractivity: 122.0529 cm^3
• Polarizability: 42.874134 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.86
• LOG S: -1.97
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 9