1-(2-hydroxyethyl)-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 666356
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C2CCN(CC2)c2ccccc2)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H29N3O2/c22-13-12-19-10-11-21(15-18(23)14-19)17-6-8-20(9-7-17)16-4-2-1-3-5-16/h1-5,17-18,22-23H,6-15H2
• InChIKey: AWWAWWQUXQSSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-hydroxyethyl)-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(2-hydroxyethyl)-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7983418
• LogD (pH = 7.4): -1.2500703
• Log P: 0.63477844
• 摩尔折射率: 94.2426 cm^3
• 极化性: 36.4027 Å^3
• 极化表面积: 50.18 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: 1.1
• LOG S: -1.46
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 4