2-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 468048
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(C(N2CCSCC2)C(=O)O)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-7-21(8-6-14)18(22)16-4-2-3-15(13-16)17(19(23)24)20-9-11-25-12-10-20/h2-4,13-14,17H,5-12H2,1H3,(H,23,24)
• InChIKey: FMCXXXDNFJHLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: [3-(4-methylpiperidine-1-carbonyl)phenyl](thiomorpholin-4-yl)acetic acid
• 别名: {3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2870783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30840445
• LogD (pH = 7.4): -0.40229627
• Log P: -0.3074962
• 摩尔折射率: 101.3531 cm^3
• 极化性: 38.901505 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.65
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4