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

• ChemBase编号: 779486
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CCC(=O)N(C)C
• Canonical SMILES: CCN(C(=O)CCC(=O)N(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H37N3O3/c1-5-26(23(28)12-11-22(27)24(2)3)18-20-9-7-14-25(17-20)15-13-19-8-6-10-21(16-19)29-4/h6,8,10,16,20H,5,7,9,11-15,17-18H2,1-4H3
• InChIKey: KIZGYMLOMAWGQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5237733
• LogD (pH = 7.4): 0.11357148
• Log P: 1.6235707
• 摩尔折射率: 117.5179 cm^3
• 极化性: 45.447567 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8