1-{4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 505769
• Molecular Formular: C19H18ClNO3S
• Molecular Mass: 375.86912
• Monoisotopic Mass: 375.06959212
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)Cl)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18ClNO3S/c1-12(22)17-9-15(11-25-17)19(24)21-8-2-3-14(10-21)18(23)13-4-6-16(20)7-5-13/h4-7,9,11,14H,2-3,8,10H2,1H3
• InChIKey: MAHVMFQNIVRYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[3-(4-chlorobenzoyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.752351
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.329069
• LogD (pH = 7.4): 3.329069
• Log P: 3.329069
• Molar Refractivity: 99.0723 cm^3
• Polarizability: 37.464844 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.41
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4