2-(furan-2-yl)-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 687776
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(ncc(CN2CC(OCc3cnccc3)CCC2)cn1)c1occc1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H22N4O2/c1-4-16(10-21-7-1)15-26-18-5-2-8-24(14-18)13-17-11-22-20(23-12-17)19-6-3-9-25-19/h1,3-4,6-7,9-12,18H,2,5,8,13-15H2
• InChIKey: SNGQRIUVNARYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12698884
• LogD (pH = 7.4): 1.6458951
• Log P: 2.194431
• 摩尔折射率: 109.7774 cm^3
• 极化性: 38.76241 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -0.62
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6