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

• ChemBase编号: 352801
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cc(ncn1)OC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)OC
• InChI: InChI=1S/C19H31N5O3/c1-26-11-7-20-19(25)15-4-3-8-24(13-15)16-5-9-23(10-6-16)17-12-18(27-2)22-14-21-17/h12,14-16H,3-11,13H2,1-2H3,(H,20,25)
• InChIKey: LWWMPQLFZBXODW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504272
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6180763
• LogD (pH = 7.4): -1.2675985
• Log P: 0.8146053
• 摩尔折射率: 105.6825 cm^3
• 极化性: 39.974495 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.67
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7