1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 769697
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)O)(CN(C(=O)CN(Cc2ccncc2)C)CCC1)CC=C(C)C
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O3/c1-16(2)5-9-20(19(25)26)8-4-12-23(15-20)18(24)14-22(3)13-17-6-10-21-11-7-17/h5-7,10-11H,4,8-9,12-15H2,1-3H3,(H,25,26)
• InChIKey: PCUXWBUUWBDPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1955056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63119906
• LogD (pH = 7.4): -1.1468284
• Log P: -0.6536276
• 摩尔折射率: 102.0745 cm^3
• 极化性: 39.327312 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.82
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7