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

• ChemBase编号: 690179
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2ncccn2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C19H31N5O2/c1-26-13-9-22-19(25)16-4-2-10-24(14-16)17-5-11-23(12-6-17)15-18-20-7-3-8-21-18/h3,7-8,16-17H,2,4-6,9-15H2,1H3,(H,22,25)
• InChIKey: OICXWPLDIZHJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.755382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6281862
• LogD (pH = 7.4): -2.5804636
• Log P: 0.007798589
• 摩尔折射率: 102.2171 cm^3
• 极化性: 39.660908 Å^3
• 极化表面积: 70.59 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: 0.21
• LOG S: -3.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7