5-(4-benzylpiperidin-1-yl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 736379
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H36N4O2/c1-2-12-31-25-9-8-23(20-24(25)26(28-31)27(32)30-15-17-33-18-16-30)29-13-10-22(11-14-29)19-21-6-4-3-5-7-21/h2-7,22-23H,1,8-20H2
• InChIKey: MCPFZFKCWBUZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzylpiperidin-1-yl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-(4-benzylpiperidin-1-yl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• Synonyms: 1-allyl-5-(4-benzyl-1-piperidinyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7234266
• LogD (pH = 7.4): 2.3738742
• Log P: 3.8518317
• Molar Refractivity: 143.995 cm^3
• Polarizability: 50.436634 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -4.99
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6