3-({1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 367097
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: N1(C(=O)CSC)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H25N3O3S/c1-28-15-20(25)24-11-8-18(9-12-24)27-19-7-4-5-16(13-19)21(26)23-14-17-6-2-3-10-22-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: VGEODAWQEUMCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-({1-[(methylthio)acetyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3274689
• LogD (pH = 7.4): 1.3452073
• Log P: 1.3454386
• Molar Refractivity: 110.6323 cm^3
• Polarizability: 42.652588 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -4.83
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6