1-(3-methylpyridin-2-yl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazine

• ChemBase编号: 724726
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H25N5OS/c1-15-5-4-6-20-18(15)23-9-11-24(12-10-23)19(25)16-13-21-17(26-16)14-22-7-2-3-8-22/h4-6,13H,2-3,7-12,14H2,1H3
• InChIKey: ZYVIEHIUXIKRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10048167
• LogD (pH = 7.4): 1.9431579
• Log P: 2.1112773
• 摩尔折射率: 105.0794 cm^3
• 极化性: 39.214584 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4