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

• ChemBase编号: 527012
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C1CCN(CC1)C)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)CC(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-12-5-6-13(2)18-17(12)14(3)19(21-18)20(26)23(11-16(24)25)15-7-9-22(4)10-8-15/h5-6,15,21H,7-11H2,1-4H3,(H,24,25)
• InChIKey: PGPYNZJLLSPAGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.014734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40098926
• LogD (pH = 7.4): -0.41409844
• Log P: -0.39379907
• 摩尔折射率: 102.5531 cm^3
• 极化性: 39.70046 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