3-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 534121
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H30N4O2S/c1-18-7-9-20(30-18)23(29)27-12-4-5-19(17-27)8-10-22(28)26-15-13-25(14-16-26)21-6-2-3-11-24-21/h2-3,6-7,9,11,19H,4-5,8,10,12-17H2,1H3
• InChIKey: FFDAISVWVXKQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.502611
• LogD (pH = 7.4): 3.3277133
• Log P: 3.3696494
• 摩尔折射率: 120.6778 cm^3
• 极化性: 45.29161 Å^3
• 极化表面积: 56.75 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: 1.08
• LOG S: -5.49
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5