4-(1H-imidazol-1-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol

• ChemBase ID: 322612
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2S/c22-17(16-11-14-3-1-2-4-15(14)24-16)21-8-5-18(23,6-9-21)12-20-10-7-19-13-20/h7,10-11,13,23H,1-6,8-9,12H2
• InChIKey: PXSLWBJEBCJBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3873001
• LogD (pH = 7.4): 1.8517911
• Log P: 1.9175684
• Molar Refractivity: 94.7944 cm^3
• Polarizability: 35.606976 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3