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

• ChemBase编号: 508120
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C19H30N4O3/c1-4-26-19(25)22-10-8-21(9-11-22)16-6-5-7-23(13-16)18(24)17-14(2)12-15(3)20-17/h12,16,20H,4-11,13H2,1-3H3
• InChIKey: QIIUMWMNMUGSHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36425814
• LogD (pH = 7.4): 1.4511168
• Log P: 1.5184282
• 摩尔折射率: 101.6808 cm^3
• 极化性: 38.49377 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: 2.49
• LOG S: -4.7
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 2