1-[3-(morpholin-4-yl)propyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase ID: 334932
• Molecular Formular: C22H35N5O3
• Molecular Mass: 417.545
• Monoisotopic Mass: 417.27399001
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCOCC1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H35N5O3/c28-21-4-3-20(18-26(21)9-2-8-24-13-15-30-16-14-24)22(29)25-11-5-19(6-12-25)17-27-10-1-7-23-27/h1,7,10,19-20H,2-6,8-9,11-18H2
• InChIKey: GUJBBUCKKIEJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholin-4-yl)propyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-[3-(morpholin-4-yl)propyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• Synonyms: 1-[3-(4-morpholinyl)propyl]-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 0.37
• LOG S: -0.33
• Polar Surface Area: 70.91 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7481234
• LogD (pH = 7.4): -0.45329714
• Log P: -0.333856
• Molar Refractivity: 126.6585 cm^3
• Polarizability: 44.521606 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7