2-[N-methyl-2-(4-phenylpiperidin-1-yl)acetamido]-2-(thiophen-2-yl)acetic acid

• ChemBase编号: 864812
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(N(C(=O)CN1CCC(CC1)c1ccccc1)C)(c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C(N(C(=O)CN1CCC(CC1)c1ccccc1)C)c1cccs1
• InChI: InChI=1S/C20H24N2O3S/c1-21(19(20(24)25)17-8-5-13-26-17)18(23)14-22-11-9-16(10-12-22)15-6-3-2-4-7-15/h2-8,13,16,19H,9-12,14H2,1H3,(H,24,25)
• InChIKey: BXRVXQXXXIQDAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.863015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23654005
• LogD (pH = 7.4): 0.020721372
• Log P: 0.2333821
• 摩尔折射率: 101.8063 cm^3
• 极化性: 39.43858 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: 3.05
• LOG S: -4.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6