ethyl 4-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 401338
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C19H29N5O3/c1-3-27-19(26)23-11-9-22(10-12-23)17-5-4-8-24(15-17)18(25)7-6-16-13-20-21(2)14-16/h6-7,13-14,17H,3-5,8-12,15H2,1-2H3/b7-6+
• InChIKey: NDUJRAGQLGLWFI-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.54868674
• LogD (pH = 7.4): 0.6478236
• Log P: 0.7386779
• Molar Refractivity: 115.5027 cm^3
• Polarizability: 39.559853 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.64
• LOG S: -3.51
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3