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

• ChemBase编号: 661213
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ncccn1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H29N5O2/c1-25-13-9-19-17(24)15-4-2-10-23(14-15)16-5-11-22(12-6-16)18-20-7-3-8-21-18/h3,7-8,15-16H,2,4-6,9-14H2,1H3,(H,19,24)
• InChIKey: NDJYXJCEZGKODE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.906374
• LogD (pH = 7.4): -1.5689011
• Log P: 0.4621475
• 摩尔折射率: 98.5383 cm^3
• 极化性: 37.442413 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: 1.09
• LOG S: -2.66
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6