N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)oxane-4-carboxamide

• ChemBase编号: 489144
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)C1CCOCC1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-22-12-5-8-19(16-22)17-23(13-9-18-6-3-2-4-7-18)21(24)20-10-14-25-15-11-20/h2-4,6-7,19-20H,5,8-17H2,1H3
• InChIKey: SBCAWARJSFCZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)oxane-4-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)oxane-4-carboxamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72518563
• LogD (pH = 7.4): 0.93978053
• Log P: 2.3801675
• 摩尔折射率: 102.5479 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: 2.41
• LOG S: -1.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6