1-(1,4-dithiepan-6-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 475085
• 分子式: C14H23NO2S2
• 平均质量: 301.46792
• 单一同位素质量: 301.11702098
• SMILES: C1(C(=O)O)(CN(C2CSCCSC2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C1CSCCSC1)C(=O)O
• InChI: InChI=1S/C14H23NO2S2/c1-2-4-14(13(16)17)5-3-6-15(11-14)12-9-18-7-8-19-10-12/h2,12H,1,3-11H2,(H,16,17)
• InChIKey: RYZGTZVVJJEQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7475164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2229429
• LogD (pH = 7.4): -0.21718298
• Log P: -0.21701671
• 摩尔折射率: 84.3225 cm^3
• 极化性: 32.978188 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.75
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4