2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 358946
• 分子式: C24H38N2O5
• 平均质量: 434.56892
• 单一同位素质量: 434.27807233
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC2CC(OCC2)(C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CC1CCOC(C1)(C)C)OC
• InChI: InChI=1S/C24H38N2O5/c1-24(2)16-18(9-13-30-24)17-26-11-7-19(8-12-26)31-22-15-20(29-4)5-6-21(22)23(27)25-10-14-28-3/h5-6,15,18-19H,7-14,16-17H2,1-4H3,(H,25,27)
• InChIKey: OXRDTWIUUAUESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5607129
• LogD (pH = 7.4): -0.29633838
• Log P: 1.8309888
• 摩尔折射率: 121.8046 cm^3
• 极化性: 47.284397 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.0
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7