2-cyclohexyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 502606
• 分子式: C22H36N4
• 平均质量: 356.54804
• 单一同位素质量: 356.29399717
• SMILES: c1(ncc(CN2CCC(C(N3CCCC3)C)CC2)cn1)C1CCCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H36N4/c1-18(26-11-5-6-12-26)20-9-13-25(14-10-20)17-19-15-23-22(24-16-19)21-7-3-2-4-8-21/h15-16,18,20-21H,2-14,17H2,1H3
• InChIKey: WPDKVMWKWRJDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({4-[1-(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): -2.0427685
• LogD (pH = 7.4): 0.10033641
• Log P: 3.710634
• 摩尔折射率: 109.3205 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.52
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5