1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 567977
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ncc(cn1)CC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncc(cn1)CC
• InChI: InChI=1S/C20H33N5O2/c1-3-16-13-22-20(23-14-16)24-10-6-18(7-11-24)25-9-4-5-17(15-25)19(26)21-8-12-27-2/h13-14,17-18H,3-12,15H2,1-2H3,(H,21,26)
• InChIKey: MWIFVFPKCRVRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(5-ethylpyrimidin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.508131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9516101
• LogD (pH = 7.4): -0.6247891
• Log P: 1.4201375
• 摩尔折射率: 108.1805 cm^3
• 极化性: 41.042465 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7