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

• ChemBase编号: 648569
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1cnc(nc1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C20H31N5O3/c1-15-22-12-17(13-23-15)20(27)24-9-5-18(6-10-24)25-8-3-4-16(14-25)19(26)21-7-11-28-2/h12-13,16,18H,3-11,14H2,1-2H3,(H,21,26)
• InChIKey: CZPBUQJSGKVDMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.576743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1053433
• LogD (pH = 7.4): -2.6875226
• Log P: -0.63371855
• 摩尔折射率: 107.6599 cm^3
• 极化性: 40.927742 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -1.27
• LOG S: -2.27
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6