4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 703381
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: N1(CC(CN2CCCC2)(C)C)CCC(c2ncncc2)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)c1ccncn1)C
• InChI: InChI=1S/C18H30N4/c1-18(2,13-21-9-3-4-10-21)14-22-11-6-16(7-12-22)17-5-8-19-15-20-17/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3
• InChIKey: HXZJOOHUYGZSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}pyrimidine
• 别名: 4-[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4395618
• LogD (pH = 7.4): -0.9168092
• Log P: 2.1238084
• 摩尔折射率: 92.2249 cm^3
• 极化性: 35.85355 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.78
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5