3-(2-methoxybenzoyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine

• ChemBase编号: 365223
• 分子式: C22H25NO3S
• 平均质量: 383.5038
• 单一同位素质量: 383.15551467
• SMILES: c1(C(=O)N2CC(C(=O)c3c(OC)cccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C22H25NO3S/c1-26-19-10-4-2-9-17(19)21(24)15-7-6-12-23(13-15)22(25)18-14-27-20-11-5-3-8-16(18)20/h2,4,9-10,14-15H,3,5-8,11-13H2,1H3
• InChIKey: WCYOBRYAUCWDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxybenzoyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine
• IUPAC传统名: 3-(2-methoxybenzoyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine
• 别名: (2-methoxyphenyl)[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.920953
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4619594
• LogD (pH = 7.4): 4.46196
• Log P: 4.46196
• 摩尔折射率: 107.9641 cm^3
• 极化性: 40.790813 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.59
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3