3-(1H-imidazol-4-ylmethyl)-4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-2-one

• ChemBase ID: 708265
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(C(=O)NCC1)Cc1nc[nH]c1)C(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)22-6-3-14(4-7-22)9-17(24)23-8-5-20-18(25)16(23)10-15-11-19-12-21-15/h11-14,16H,3-10H2,1-2H3,(H,19,21)(H,20,25)
• InChIKey: UFLIFRHOCHIVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-ylmethyl)-4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-2-one
• IUPAC Traditional name: 3-(1H-imidazol-4-ylmethyl)-4-[2-(1-isopropylpiperidin-4-yl)acetyl]piperazin-2-one
• Synonyms: 3-(1H-imidazol-4-ylmethyl)-4-[(1-isopropyl-4-piperidinyl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0390625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.391624
• LogD (pH = 7.4): -2.249521
• Log P: -0.2746901
• Molar Refractivity: 96.0525 cm^3
• Polarizability: 37.26671 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.33
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5