1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 777534
• 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)nc(cc(n1)C)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H33N5O2/c1-15-13-16(2)23-20(22-15)24-10-6-18(7-11-24)25-9-4-5-17(14-25)19(26)21-8-12-27-3/h13,17-18H,4-12,14H2,1-3H3,(H,21,26)
• InChIKey: QLKSGVBYDDTCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(4,6-dimethylpyrimidin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.503239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7248006
• LogD (pH = 7.4): -1.3156234
• Log P: 0.72488785
• 摩尔折射率: 107.7213 cm^3
• 极化性: 40.965206 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.65
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6