2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

• ChemBase ID: 750040
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(C(=O)NCc2nc(cs2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1scc(n1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31N3O3S/c1-16-15-30-22(25-16)14-24-23(27)20-13-19(28-2)7-8-21(20)29-18-9-11-26(12-10-18)17-5-3-4-6-17/h7-8,13,15,17-18H,3-6,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: XSRGUQKAIFASSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.434302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6715434
• LogD (pH = 7.4): 0.6490106
• Log P: 2.7015302
• Molar Refractivity: 118.5633 cm^3
• Polarizability: 45.820927 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -5.42
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6