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

• ChemBase编号: 752020
• 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(Cc2ncccc2)C)CCC1)CC=C(C)C
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-16(2)8-10-20(19(25)26)9-6-12-23(15-20)18(24)14-22(3)13-17-7-4-5-11-21-17/h4-5,7-8,11H,6,9-10,12-15H2,1-3H3,(H,25,26)
• InChIKey: SFHXEDHLTLYBFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.056353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03711922
• LogD (pH = 7.4): -1.1963398
• Log P: 0.023109356
• 摩尔折射率: 101.5523 cm^3
• 极化性: 39.3284 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