2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid

• ChemBase编号: 727016
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(N(CC1)CC)(C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN(C(C1)(C)C)CC
• InChI: InChI=1S/C18H28N2O4/c1-6-20-8-7-19(12-18(20,2)3)11-15-14(17(21)22)9-13(23-4)10-16(15)24-5/h9-10H,6-8,11-12H2,1-5H3,(H,21,22)
• InChIKey: TWACNQSUXNDWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
• 别名: 2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.342002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57509816
• LogD (pH = 7.4): -0.5836017
• Log P: -0.57358116
• 摩尔折射率: 94.639 cm^3
• 极化性: 36.58723 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.61
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6