2-cyclohexyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 656429
• 分子式: C22H36N4
• 平均质量: 356.54804
• 单一同位素质量: 356.29399717
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C22H36N4/c1-2-8-20(9-3-1)22-23-16-19(17-24-22)18-26-14-5-4-10-21(26)11-15-25-12-6-7-13-25/h16-17,20-21H,1-15,18H2
• InChIKey: SAEGJUJDQSIHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2051739
• LogD (pH = 7.4): 1.1113536
• Log P: 3.7676377
• 摩尔折射率: 109.3293 cm^3
• 极化性: 42.496002 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.64
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6