N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 434442
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)C1CCOCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H32N4O3/c1-21-13-16(12-20-21)14-23(8-11-25-2)19(24)17-4-3-7-22(15-17)18-5-9-26-10-6-18/h12-13,17-18H,3-11,14-15H2,1-2H3
• InChIKey: REQQGJAPENWHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.317897
• LogD (pH = 7.4): -2.2892466
• Log P: 0.12614085
• 摩尔折射率: 112.8666 cm^3
• 极化性: 39.196907 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7