1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 445024
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCc1cccs1
• InChI: InChI=1S/C18H23N3OS/c1-14-12-16(13-15(2)19-14)20-7-9-21(10-8-20)18(22)6-5-17-4-3-11-23-17/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: RLXHCKAOGATABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(2-thienyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48075777
• LogD (pH = 7.4): 0.7800876
• Log P: 2.3921614
• 摩尔折射率: 94.2008 cm^3
• 极化性: 35.71055 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: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4