1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 727248
• 分子式: C15H26N2O5S
• 平均质量: 346.44234
• 单一同位素质量: 346.15624294
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CC=C)CCC1)N1CCC(CC1)OC
• Canonical SMILES: C=CCC1(CCCN(C1)S(=O)(=O)N1CCC(CC1)OC)C(=O)O
• InChI: InChI=1S/C15H26N2O5S/c1-3-7-15(14(18)19)8-4-9-17(12-15)23(20,21)16-10-5-13(22-2)6-11-16/h3,13H,1,4-12H2,2H3,(H,18,19)
• InChIKey: QGYSVBMSINJDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-methoxypiperidin-1-ylsulfonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(4-methoxy-1-piperidinyl)sulfonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.037348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2389319
• LogD (pH = 7.4): -2.902514
• Log P: 0.2347682
• 摩尔折射率: 86.8789 cm^3
• 极化性: 34.786407 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.49
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4