2-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid

• ChemBase编号: 663776
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N(C(c1sccc1)C(=O)O)(C(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: OC(=O)C(N(C(=O)C1CCN(CC1)C(=O)C1CCC1)C)c1cccs1
• InChI: InChI=1S/C18H24N2O4S/c1-19(15(18(23)24)14-6-3-11-25-14)16(21)13-7-9-20(10-8-13)17(22)12-4-2-5-12/h3,6,11-13,15H,2,4-5,7-10H2,1H3,(H,23,24)
• InChIKey: WHGBZPOWPIEHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid
• IUPAC传统名: [1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido](thiophen-2-yl)acetic acid
• 别名: [{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}(methyl)amino](2-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0654445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23546757
• LogD (pH = 7.4): -1.4381051
• Log P: 1.682243
• 摩尔折射率: 93.5894 cm^3
• 极化性: 36.32023 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.24
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5