ethyl 4-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 401338
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C19H29N5O3/c1-3-27-19(26)23-11-9-22(10-12-23)17-5-4-8-24(15-17)18(25)7-6-16-13-20-21(2)14-16/h6-7,13-14,17H,3-5,8-12,15H2,1-2H3/b7-6+
• InChIKey: NDUJRAGQLGLWFI-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54868674
• LogD (pH = 7.4): 0.6478236
• Log P: 0.7386779
• 摩尔折射率: 115.5027 cm^3
• 极化性: 39.559853 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.51
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3