4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase ID: 731327
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C27H36N4O2/c32-27(28-11-14-30-15-17-33-18-16-30)21-5-7-26(8-6-21)31-12-9-24(10-13-31)29-25-19-22-3-1-2-4-23(22)20-25/h1-8,24-25,29H,9-20H2,(H,28,32)
• InChIKey: XODHHKDGHICFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
• Synonyms: 4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]-N-[2-(4-morpholinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2035072
• LogD (pH = 7.4): 0.06991392
• Log P: 2.7122982
• Molar Refractivity: 134.0591 cm^3
• Polarizability: 51.083015 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.4
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7