4-amino-1-(3,3-diphenylpiperidin-1-yl)-3-hydroxybutan-1-one

• ChemBase编号: 445314
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CC(O)CN)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: NCC(CC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C21H26N2O2/c22-15-19(24)14-20(25)23-13-7-12-21(16-23,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19,24H,7,12-16,22H2
• InChIKey: XKLSYXWWIOXEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-(3,3-diphenylpiperidin-1-yl)-3-hydroxybutan-1-one
• IUPAC传统名: 4-amino-1-(3,3-diphenylpiperidin-1-yl)-3-hydroxybutan-1-one
• 别名: 1-amino-4-(3,3-diphenylpiperidin-1-yl)-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 14.680392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0143619
• LogD (pH = 7.4): 0.016378656
• Log P: 1.9605595
• 摩尔折射率: 109.977 cm^3
• 极化性: 39.13191 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.07
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5