N'-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylbutanediamide

• ChemBase编号: 365266
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCC(=O)N(C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCC(=O)N(C)C)C
• InChI: InChI=1S/C22H35N3O3/c1-23(2)21(26)11-12-22(27)24(3)16-18-8-7-14-25(17-18)15-13-19-9-5-6-10-20(19)28-4/h5-6,9-10,18H,7-8,11-17H2,1-4H3
• InChIKey: BPAYIYJPRGTHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylbutanediamide
• IUPAC传统名: N'-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylsuccinamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,N',N'-trimethylsuccinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9042146
• LogD (pH = 7.4): -0.28489298
• Log P: 1.2667627
• 摩尔折射率: 112.7693 cm^3
• 极化性: 43.60701 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8