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

• ChemBase ID: 830163
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n1n(cc(/C=C/C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)c1)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C20H30N4O3/c1-23-15-17(13-22-23)5-7-20(26)24-10-8-16(9-11-24)4-6-19(25)21-14-18-3-2-12-27-18/h5,7,13,15-16,18H,2-4,6,8-12,14H2,1H3,(H,21,25)/b7-5+
• InChIKey: LNPQORTUJFVDEI-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7367935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7458889
• LogD (pH = 7.4): 0.7459582
• Log P: 0.7459591
• Molar Refractivity: 116.1105 cm^3
• Polarizability: 39.86668 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -4.52
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7