1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 515922
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCN1CCCCO1)Cc1ccccc1C
• InChI: InChI=1S/C21H32N2O3/c1-18-7-2-3-8-19(18)15-21(17-24)10-6-11-22(16-21)20(25)9-13-23-12-4-5-14-26-23/h2-3,7-8,24H,4-6,9-17H2,1H3
• InChIKey: OBEDSELKADYBRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.968177
• LogD (pH = 7.4): 1.9687923
• Log P: 1.9688002
• 摩尔折射率: 103.4045 cm^3
• 极化性: 40.462208 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: 2.35
• LOG S: -2.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6