2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 820899
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(c2cscc2)C(=O)O)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C(c1ccsc1)C(=O)O
• InChI: InChI=1S/C17H21N3O2S/c1-13-3-2-5-18-15(13)11-19-6-8-20(9-7-19)16(17(21)22)14-4-10-23-12-14/h2-5,10,12,16H,6-9,11H2,1H3,(H,21,22)
• InChIKey: IHMXEOXPNPRANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: {4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}(thiophen-3-yl)acetic acid
• 别名: {4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}(3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0829253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12036171
• LogD (pH = 7.4): -0.5981315
• Log P: -0.12843011
• 摩尔折射率: 90.5612 cm^3
• 极化性: 35.165527 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.49
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5