4-(4-{[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase ID: 341923
• Molecular Formular: C24H35N5O2S
• Molecular Mass: 457.632
• Monoisotopic Mass: 457.25114639
• SMILES: n1c(scc1C)C(NC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C
• Canonical SMILES: CC(c1scc(n1)C)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H35N5O2S/c1-18-17-32-24(26-18)19(2)27-21-7-10-29(11-8-21)22-5-3-20(4-6-22)23(30)25-9-12-28-13-15-31-16-14-28/h3-6,17,19,21,27H,7-16H2,1-2H3,(H,25,30)
• InChIKey: GHBNOSNAWDGJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.68993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5081534
• LogD (pH = 7.4): 0.89256036
• Log P: 1.756075
• Molar Refractivity: 129.9451 cm^3
• Polarizability: 49.658604 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -4.05
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 8