1-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 759857
• Molecular Formular: C28H36N4O2S
• Molecular Mass: 492.67604
• Monoisotopic Mass: 492.25589741
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)Cc1csc(n1)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H36N4O2S/c1-22-30-26(21-35-22)18-28(33)31-13-10-25(11-14-31)27(17-23-7-4-3-5-8-23)32(15-16-34-2)20-24-9-6-12-29-19-24/h3-9,12,19,21,25,27H,10-11,13-18,20H2,1-2H3
• InChIKey: RCURVSSDMNJGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: (2-methoxyethyl)(1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-2-phenylethyl)(3-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.104998305
• LogD (pH = 7.4): 1.5226699
• Log P: 3.439245
• Molar Refractivity: 141.0644 cm^3
• Polarizability: 54.707798 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -4.47
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 10