N4-(2-methoxyethyl)-N1,N1-dimethyl-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-1,4-dicarboxamide

• ChemBase编号: 779046
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2cn(nc2)C)CCOC)CC1)N(C)C
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C(=O)N(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H29N5O3/c1-19(2)17(24)21-7-5-15(6-8-21)16(23)22(9-10-25-4)13-14-11-18-20(3)12-14/h11-12,15H,5-10,13H2,1-4H3
• InChIKey: SYBQNOYVMJUSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2-methoxyethyl)-N1,N1-dimethyl-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N4-(2-methoxyethyl)-N1,N1-dimethyl-N4-[(1-methylpyrazol-4-yl)methyl]piperidine-1,4-dicarboxamide
• 别名: N~4~-(2-methoxyethyl)-N~1~,N~1~-dimethyl-N~4~-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-1,4-dicarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6503325
• LogD (pH = 7.4): -0.65025276
• Log P: -0.65025175
• 摩尔折射率: 107.2864 cm^3
• 极化性: 36.40348 Å^3
• 极化表面积: 70.91 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: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.87
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6