1-(4-ethylpiperazin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 559601
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H31N3O2S/c1-3-21-11-13-22(14-12-21)18(24)5-4-17-6-9-23(10-7-17)20(25)19-16(2)8-15-26-19/h8,15,17H,3-7,9-14H2,1-2H3
• InChIKey: DPNYNULZJSTTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-(3-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42066157
• LogD (pH = 7.4): 1.9807038
• Log P: 2.248159
• 摩尔折射率: 106.8332 cm^3
• 极化性: 40.657063 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.58
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4