1-{[(2-methoxyethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 718300
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CN1CCC(C(=O)N)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCC(CC1)C(=O)N)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H31N5O3/c1-13-16(14(2)21(3)20-13)11-23(9-10-26-4)17(24)12-22-7-5-15(6-8-22)18(19)25/h15H,5-12H2,1-4H3,(H2,19,25)
• InChIKey: ATFJHNQZIPTKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-methoxyethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(2-methoxyethyl)[(trimethylpyrazol-4-yl)methyl]carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-{(2-methoxyethyl)[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.12694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9205494
• LogD (pH = 7.4): -1.3088174
• Log P: -0.98898053
• 摩尔折射率: 112.1931 cm^3
• 极化性: 38.460854 Å^3
• 极化表面积: 93.69 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.52
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 8