1-{2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

• ChemBase编号: 587074
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(OC(CN2CCC(C(=O)O)CC2)CCC=C)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)OC(CN1CCC(CC1)C(=O)O)CCC=C
• InChI: InChI=1S/C19H25N3O4/c1-3-4-5-15(13-22-10-7-14(8-11-22)19(23)24)26-17-6-9-21-18(25-2)16(17)12-20/h3,6,9,14-15H,1,4-5,7-8,10-11,13H2,2H3,(H,23,24)
• InChIKey: SDJOYTZDVWEJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• 别名: 1-{2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5029972
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22618489
• LogD (pH = 7.4): -0.235616
• Log P: -0.22408395
• 摩尔折射率: 97.4525 cm^3
• 极化性: 37.654003 Å^3
• 极化表面积: 95.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.42
• LOG S: -7.08
• 极化表面积: 95.68 Å^2
• 可自由旋转的化学键: 9