2-[N-(1-methylpiperidin-4-yl)-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid

• ChemBase编号: 515501
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C1CCN(CC1)C)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)CC(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-12-9-13(2)18-16(10-12)14(3)19(21-18)20(26)23(11-17(24)25)15-5-7-22(4)8-6-15/h9-10,15,21H,5-8,11H2,1-4H3,(H,24,25)
• InChIKey: XWQGWRGPTWVJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(1-methylpiperidin-4-yl)-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid
• IUPAC传统名: [N-(1-methylpiperidin-4-yl)-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid
• 别名: N-(1-methyl-4-piperidinyl)-N-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]glycine

理论计算性质

JChem

• Acid pKa: 3.8773487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39962858
• LogD (pH = 7.4): -0.41614652
• Log P: -0.39455542
• 摩尔折射率: 102.5531 cm^3
• 极化性: 39.700096 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4