3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(thiophen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 385354
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)(O)c1ccccn1)Cc1cccs1
• InChI: InChI=1S/C21H26N4O3S/c26-19(24-10-6-21(28,7-11-24)18-5-1-2-8-22-18)14-17-20(27)23-9-12-25(17)15-16-4-3-13-29-16/h1-5,8,13,17,28H,6-7,9-12,14-15H2,(H,23,27)
• InChIKey: ZCTIEIPVKCYHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(thiophen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(thiophen-2-ylmethyl)piperazin-2-one
• 别名: 3-{2-[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]-2-oxoethyl}-4-(2-thienylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.226148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7918456
• LogD (pH = 7.4): 0.20484199
• Log P: 0.25255695
• 摩尔折射率: 110.1676 cm^3
• 极化性: 42.908943 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.21
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5