N,N-dimethyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 561335
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H21N3O2S/c1-20(2)16-8-7-13(11-19-16)18(23)21-9-3-5-14(12-21)17(22)15-6-4-10-24-15/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3
• InChIKey: AFCMYCYLWOLUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: (1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}piperidin-3-yl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.248142
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.551669
• LogD (pH = 7.4): 2.6507716
• Log P: 2.6522057
• 摩尔折射率: 96.4499 cm^3
• 极化性: 35.74111 Å^3
• 极化表面积: 53.51 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: 1.78
• LOG S: -3.22
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4