2-[2-(dimethylamino)-2-(3-methylphenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid

• ChemBase编号: 861472
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N(C1CCN(CC1)C)CC(=O)O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C(c1cccc(c1)C)N(C)C)CC(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-14-6-5-7-15(12-14)18(20(2)3)19(25)22(13-17(23)24)16-8-10-21(4)11-9-16/h5-7,12,16,18H,8-11,13H2,1-4H3,(H,23,24)
• InChIKey: ZAJBGQQTPBQGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-2-(3-methylphenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid
• IUPAC传统名: [2-(dimethylamino)-2-(3-methylphenyl)-N-(1-methylpiperidin-4-yl)acetamido]acetic acid
• 别名: N-[(dimethylamino)(3-methylphenyl)acetyl]-N-(1-methyl-4-piperidinyl)glycine

理论计算性质

JChem

• Acid pKa: 3.9362185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3311224
• LogD (pH = 7.4): -1.7565739
• Log P: -1.6271977
• 摩尔折射率: 98.6231 cm^3
• 极化性: 38.231747 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.79
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6