N'-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylbutanediamide

• ChemBase编号: 399078
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)CCC(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCC(=O)N(C)C)C
• InChI: InChI=1S/C21H32FN3O2/c1-23(2)20(26)10-11-21(27)24(3)15-18-5-4-13-25(16-18)14-12-17-6-8-19(22)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: PRLJBNYWQPEDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylbutanediamide
• IUPAC传统名: N'-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,N,N'-trimethylsuccinamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,N',N'-trimethylsuccinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6430287
• LogD (pH = 7.4): -0.058409143
• Log P: 1.5671359
• 摩尔折射率: 106.5225 cm^3
• 极化性: 40.749493 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.31
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8