4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase编号: 535260
• 分子式: C18H31N3S
• 平均质量: 321.52384
• 单一同位素质量: 321.22386901
• SMILES: N1(CC(C2CCN(Cc3nccs3)CC2)CC1)CC(C)(C)C
• Canonical SMILES: CC(CN1CCC(C1)C1CCN(CC1)Cc1nccs1)(C)C
• InChI: InChI=1S/C18H31N3S/c1-18(2,3)14-21-10-6-16(12-21)15-4-8-20(9-5-15)13-17-19-7-11-22-17/h7,11,15-16H,4-6,8-10,12-14H2,1-3H3
• InChIKey: YPLOIUQPISUWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC传统名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• 别名: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1993835
• LogD (pH = 7.4): -0.24546303
• Log P: 3.0143676
• 摩尔折射率: 94.9655 cm^3
• 极化性: 37.325394 Å^3
• 极化表面积: 19.37 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: 3.39
• LOG S: -2.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5