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

• ChemBase编号: 467083
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCN1CCCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-18-21(10-8-19-6-2-1-3-7-19)11-15-22(16-12-21)20(25)9-14-23-13-4-5-17-26-23/h1-3,6-7,24H,4-5,8-18H2
• InChIKey: SMONIQOJFGSVAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.743417
• LogD (pH = 7.4): 1.7440321
• Log P: 1.74404
• 摩尔折射率: 103.1183 cm^3
• 极化性: 40.46384 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7