1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 828707
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)CC1NCCOC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)CC1COCCN1
• InChI: InChI=1S/C16H26N4O2/c1-13-9-18-20(10-13)11-14-2-5-19(6-3-14)16(21)8-15-12-22-7-4-17-15/h9-10,14-15,17H,2-8,11-12H2,1H3
• InChIKey: ZTTBBLQFYMJUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-(morpholin-3-yl)ethanone
• 别名: 3-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0731938
• LogD (pH = 7.4): -0.35655832
• Log P: 0.21555838
• 摩尔折射率: 96.1213 cm^3
• 极化性: 32.90196 Å^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.57