1-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea

• ChemBase编号: 657422
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](CNC(=O)N(CC)CC)CC1)O
• Canonical SMILES: CCN(C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccc1C#N)CC
• InChI: InChI=1S/C19H26N4O3/c1-3-22(4-2)19(26)21-12-15-9-10-23(13-17(15)24)18(25)16-8-6-5-7-14(16)11-20/h5-8,15,17,24H,3-4,9-10,12-13H2,1-2H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: BAGWUQCSRORTSG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea
• IUPAC传统名: 1-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea
• 别名: N'-{[(3S*,4S*)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-N,N-diethylurea

理论计算性质

JChem

• Acid pKa: 14.195289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4120349
• LogD (pH = 7.4): 0.41203514
• Log P: 0.4120352
• 摩尔折射率: 99.525 cm^3
• 极化性: 37.51383 Å^3
• 极化表面积: 96.67 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.2
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 5