N-(1-methylpiperidin-4-yl)-2-(oxolan-2-ylmethoxy)-N-(2-phenylethyl)acetamide

• ChemBase编号: 825915
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N(C(=O)COCC1OCCC1)(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)COCC1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c1-22-12-10-19(11-13-22)23(14-9-18-6-3-2-4-7-18)21(24)17-25-16-20-8-5-15-26-20/h2-4,6-7,19-20H,5,8-17H2,1H3
• InChIKey: OCUIUTKNRQTRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2-(oxolan-2-ylmethoxy)-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-2-(oxolan-2-ylmethoxy)-N-(2-phenylethyl)acetamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-2-(tetrahydro-2-furanylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.784037
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1438415
• LogD (pH = 7.4): 0.6131632
• Log P: 1.7014717
• 摩尔折射率: 103.7861 cm^3
• 极化性: 40.612194 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8