4-[1-(2-methylbutyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 357129
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(CC(CC)C)CCC1
• Canonical SMILES: CCC(CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)C
• InChI: InChI=1S/C25H30N4/c1-3-19(2)17-29-15-7-10-22(18-29)24-23(20-8-5-4-6-9-20)16-27-25(28-24)21-11-13-26-14-12-21/h4-6,8-9,11-14,16,19,22H,3,7,10,15,17-18H2,1-2H3
• InChIKey: CLVPDTFXZFHDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylbutyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-methylbutyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2-methylbutyl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6505579
• LogD (pH = 7.4): 2.6888309
• Log P: 5.236235
• 摩尔折射率: 129.6217 cm^3
• 极化性: 48.14449 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.16
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5