4-cyclopentyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 442618
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(C2CCCC2)ccn1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H26N4O/c1-2-7-17(6-1)19-9-11-22-20(23-19)24-12-4-8-18(14-24)25-15-16-5-3-10-21-13-16/h3,5,9-11,13,17-18H,1-2,4,6-8,12,14-15H2
• InChIKey: JTYPXRJAACFMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 4-cyclopentyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4934235
• LogD (pH = 7.4): 3.561323
• Log P: 3.5622587
• 摩尔折射率: 99.0 cm^3
• 极化性: 37.780556 Å^3
• 极化表面积: 51.14 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: 3.7
• LOG S: -3.53
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5