N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]spiro[2.3]hexane-1-carboxamide

• ChemBase编号: 504785
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C1(C2(C1)CCC2)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CC21CCC2)CC1CCN(CC1)C
• InChI: InChI=1S/C23H34N2O2/c1-24-13-8-19(9-14-24)17-25(22(26)21-16-23(21)11-3-12-23)15-10-18-4-6-20(27-2)7-5-18/h4-7,19,21H,3,8-17H2,1-2H3
• InChIKey: PAPDMYPIPVTBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]spiro[2.3]hexane-1-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]spiro[2.3]hexane-1-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]spiro[2.3]hexane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.069188364
• LogD (pH = 7.4): 1.5453615
• Log P: 3.1076388
• 摩尔折射率: 109.5809 cm^3
• 极化性: 42.864758 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6