3-(3-hydroxy-3-methylbutyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide

• ChemBase编号: 392071
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C21H34N2O3/c1-21(2,25)11-8-17-6-5-7-18(16-17)20(24)23(14-15-26-4)19-9-12-22(3)13-10-19/h5-7,16,19,25H,8-15H2,1-4H3
• InChIKey: YGKJHGSXUAGECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(2-methoxyethyl)-N-(1-methyl-4-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9168719
• LogD (pH = 7.4): 0.8425476
• Log P: 1.9141006
• 摩尔折射率: 106.6533 cm^3
• 极化性: 40.97171 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8