N-(2-methoxyethyl)-1-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 619314
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cc(ncn1)COC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)COC
• InChI: InChI=1S/C20H33N5O3/c1-27-11-7-21-20(26)16-4-3-8-25(13-16)18-5-9-24(10-6-18)19-12-17(14-28-2)22-15-23-19/h12,15-16,18H,3-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: UERAINSVSPEYDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.527605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0610592
• LogD (pH = 7.4): -1.7680211
• Log P: 0.33506766
• 摩尔折射率: 109.9507 cm^3
• 极化性: 41.819126 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.17
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8