1-(2-ethoxypyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 369375
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H27N3O3/c1-2-24-16-15(7-5-9-19-16)17(22)21-12-6-8-18(23,14-21)13-20-10-3-4-11-20/h5,7,9,23H,2-4,6,8,10-14H2,1H3
• InChIKey: SNGTUKYEYDUIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxypyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(2-ethoxypyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(2-ethoxypyridin-3-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3369734
• LogD (pH = 7.4): -0.8771798
• Log P: 0.97083324
• 摩尔折射率: 93.2514 cm^3
• 极化性: 35.74608 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.72
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5