2-{4-[1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 554537
• 分子式: C20H33N5
• 平均质量: 343.50952
• 单一同位素质量: 343.27359608
• SMILES: N1(CC(C2CCN(c3ncccn3)CC2)CC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H33N5/c1-2-23-11-7-19(8-12-23)25-15-6-18(16-25)17-4-13-24(14-5-17)20-21-9-3-10-22-20/h3,9-10,17-19H,2,4-8,11-16H2,1H3
• InChIKey: VEQWBPDCVQXOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[1-(1-ethyl-4-piperidinyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4765031
• LogD (pH = 7.4): -1.5492473
• Log P: 1.9656411
• 摩尔折射率: 104.9837 cm^3
• 极化性: 40.01832 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.93
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3