3-(1-methyl-1H-imidazole-2-carbonyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine

• ChemBase编号: 553238
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H23N3O2S/c1-21-10-8-20-18(21)17(23)13-5-4-9-22(11-13)19(24)15-12-25-16-7-3-2-6-14(15)16/h8,10,12-13H,2-7,9,11H2,1H3
• InChIKey: LXKLBCKSDDGKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.689788
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0861907
• LogD (pH = 7.4): 3.1021736
• Log P: 3.102382
• 摩尔折射率: 98.8296 cm^3
• 极化性: 36.88399 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.7
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3