ethyl 4-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 329934
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H32N4O3/c1-4-30-23(29)26-12-10-25(11-13-26)19-6-5-9-27(15-19)22(28)18-7-8-21-20(14-18)16(2)17(3)24-21/h7-8,14,19,24H,4-6,9-13,15H2,1-3H3
• InChIKey: XMDGZKPKDDGFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.126017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5314623
• LogD (pH = 7.4): 2.5599017
• Log P: 2.617305
• 摩尔折射率: 118.131 cm^3
• 极化性: 45.955975 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.74
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 2