ethyl 4-[1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 486212
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C21H33N5O3/c1-3-29-21(28)25-13-11-24(12-14-25)16-7-6-10-26(15-16)20(27)19-17-8-4-5-9-18(17)22-23(19)2/h16H,3-15H2,1-2H3
• InChIKey: SYXPLTYPLSJIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-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): 0.42869592
• LogD (pH = 7.4): 1.4267626
• Log P: 1.4795916
• 摩尔折射率: 122.6929 cm^3
• 极化性: 42.32743 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.23
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2