1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 828662
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCN1CCCCO1)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-17-20(16-18-6-2-1-3-7-18)9-13-21(14-10-20)19(24)8-12-22-11-4-5-15-25-22/h1-3,6-7,23H,4-5,8-17H2
• InChIKey: RZCCRJHHMOGUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: {4-benzyl-1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2988484
• LogD (pH = 7.4): 1.2994635
• Log P: 1.2994714
• 摩尔折射率: 98.5173 cm^3
• 极化性: 38.622036 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6