2-{N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]acetamido}-2-(thiophen-2-yl)acetic acid

• ChemBase编号: 543105
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(N(C(=O)CC1CCN(CC1)C(C)C)C)(c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C(N(C(=O)CC1CCN(CC1)C(C)C)C)c1cccs1
• InChI: InChI=1S/C17H26N2O3S/c1-12(2)19-8-6-13(7-9-19)11-15(20)18(3)16(17(21)22)14-5-4-10-23-14/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,21,22)
• InChIKey: YSMKCLCEMFCEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]acetamido}-2-(thiophen-2-yl)acetic acid
• IUPAC传统名: [2-(1-isopropylpiperidin-4-yl)-N-methylacetamido](thiophen-2-yl)acetic acid
• 别名: [[(1-isopropyl-4-piperidinyl)acetyl](methyl)amino](2-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.9517326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5470158
• LogD (pH = 7.4): -0.5413006
• Log P: -0.5389413
• 摩尔折射率: 91.0605 cm^3
• 极化性: 35.46366 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.74
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6