N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 465485
• 分子式: C23H34N2O
• 平均质量: 354.52886
• 单一同位素质量: 354.26711372
• SMILES: C1(C2(C1)CCCC2)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C1CC21CCCC2)CCc1ccccc1
• InChI: InChI=1S/C23H34N2O/c1-24-14-9-20(10-15-24)18-25(16-11-19-7-3-2-4-8-19)22(26)21-17-23(21)12-5-6-13-23/h2-4,7-8,20-21H,5-6,9-18H2,1H3
• InChIKey: WMCHUUZHZLJAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)spiro[2.4]heptane-1-carboxamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53304964
• LogD (pH = 7.4): 2.1476014
• Log P: 3.709879
• 摩尔折射率: 107.7187 cm^3
• 极化性: 42.20918 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6