1-(2,6-dimethylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine

• ChemBase编号: 770586
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(ncc(s1)CN1CCN(c2cc(nc(c2)C)C)CC1)N1CCCC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H27N5S/c1-15-11-17(12-16(2)21-15)23-9-7-22(8-10-23)14-18-13-20-19(25-18)24-5-3-4-6-24/h11-13H,3-10,14H2,1-2H3
• InChIKey: PANRQVUPNSDWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.858042
• LogD (pH = 7.4): 0.8884117
• Log P: 2.6872737
• 摩尔折射率: 104.6108 cm^3
• 极化性: 39.237293 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4