2-ethyl-1-(propan-2-yl)-4-[6-(thiophen-3-yl)pyridine-3-carbonyl]piperazine

• ChemBase编号: 495914
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)c2cnc(c3cscc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)c1cscc1
• InChI: InChI=1S/C19H25N3OS/c1-4-17-12-21(8-9-22(17)14(2)3)19(23)15-5-6-18(20-11-15)16-7-10-24-13-16/h5-7,10-11,13-14,17H,4,8-9,12H2,1-3H3
• InChIKey: PBFRKWPZSDNHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(propan-2-yl)-4-[6-(thiophen-3-yl)pyridine-3-carbonyl]piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[6-(thiophen-3-yl)pyridine-3-carbonyl]piperazine
• 别名: 2-ethyl-1-isopropyl-4-{[6-(3-thienyl)pyridin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.089702
• LogD (pH = 7.4): 2.8338099
• Log P: 3.4266834
• 摩尔折射率: 98.8032 cm^3
• 极化性: 39.250187 Å^3
• 极化表面积: 36.44 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: 2.56
• LOG S: -3.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4