3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase编号: 449000
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H28N6O2S/c1-16-24-18(15-30-16)14-25-7-9-26(10-8-25)20(28)11-19-21(29)23-5-6-27(19)13-17-3-2-4-22-12-17/h2-4,12,15,19H,5-11,13-14H2,1H3,(H,23,29)
• InChIKey: RZUIGMPQKKFPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one
• 别名: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-oxoethyl)-4-(3-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.880542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3855194
• LogD (pH = 7.4): -0.59597206
• Log P: -0.5775541
• 摩尔折射率: 115.2128 cm^3
• 极化性: 44.694633 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: 0.03
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6