N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 375689
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N[C@H]1[C@H](O)CNCC1)C
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C16H21N3O2S/c1-19-9-15(11-4-2-3-5-13(11)19)22-10-16(21)18-12-6-7-17-8-14(12)20/h2-5,9,12,14,17,20H,6-8,10H2,1H3,(H,18,21)/t12-,14-/m1/s1
• InChIKey: UYQHSMBZBCJFAM-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.988981
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.696506
• LogD (pH = 7.4): -1.5270562
• Log P: 0.4607474
• 摩尔折射率: 89.0047 cm^3
• 极化性: 35.860275 Å^3
• 极化表面积: 66.29 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: 3
• Log P: 0.57
• LOG S: -2.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4