3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-N,N-dimethyl-6-(thiophen-2-yl)pyridin-2-amine

• ChemBase编号: 535614
• 分子式: C23H33N5OS
• 平均质量: 427.60602
• 单一同位素质量: 427.2405817
• SMILES: c1(c(nc(c2sccc2)cc1)N(C)C)C(=O)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1cccs1
• InChI: InChI=1S/C23H33N5OS/c1-4-26-13-15-27(16-14-26)18-9-11-28(12-10-18)23(29)19-7-8-20(21-6-5-17-30-21)24-22(19)25(2)3/h5-8,17-18H,4,9-16H2,1-3H3
• InChIKey: KBBRSRGSABTGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-N,N-dimethyl-6-(thiophen-2-yl)pyridin-2-amine
• IUPAC传统名: 3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-N,N-dimethyl-6-(thiophen-2-yl)pyridin-2-amine
• 别名: 3-{[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-6-(2-thienyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25590408
• LogD (pH = 7.4): 1.4465744
• Log P: 2.7970245
• 摩尔折射率: 125.4189 cm^3
• 极化性: 48.558075 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.01
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3