N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxane-2-carboxamide

• ChemBase编号: 395807
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)C1OCCCC1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C1CCCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-22-13-10-19(11-14-22)17-23(15-12-18-7-3-2-4-8-18)21(24)20-9-5-6-16-25-20/h2-4,7-8,19-20H,5-6,9-17H2,1H3
• InChIKey: WXVXGYXAQFTTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxane-2-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxane-2-carboxamide
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37101912
• LogD (pH = 7.4): 1.2435285
• Log P: 2.805806
• 摩尔折射率: 102.2367 cm^3
• 极化性: 39.92701 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6