N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)spiro[2.3]hexane-1-carboxamide

• ChemBase编号: 763947
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: C1(C2(C1)CCC2)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)C1CC21CCC2)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H36N2O/c1-3-26(23(27)22-17-24(22)12-6-13-24)18-20-9-14-25(15-10-20)16-11-21-8-5-4-7-19(21)2/h4-5,7-8,20,22H,3,6,9-18H2,1-2H3
• InChIKey: UVRCFPUSJNNWEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.815864
• LogD (pH = 7.4): 2.2547731
• Log P: 4.1355395
• 摩尔折射率: 112.9075 cm^3
• 极化性: 43.89683 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6