1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 840551
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-4-15-5-6-16(20-15)17(23)22-8-7-19(24,18(2,3)13-22)14-21-9-11-25-12-10-21/h5-6,20,24H,4,7-14H2,1-3H3
• InChIKey: ZOAGCQRNUNKXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.594383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2401978
• LogD (pH = 7.4): 0.4832525
• Log P: 1.0068548
• 摩尔折射率: 98.7066 cm^3
• 极化性: 37.96688 Å^3
• 极化表面积: 68.8 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: 2
• Log P: 0.21
• LOG S: -3.24
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4