N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 553181
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C18H25N3O2/c1-10-4-5-11(2)18-17(10)13(12(3)20-18)8-16(23)21-14-6-7-19-9-15(14)22/h4-5,14-15,19-20,22H,6-9H2,1-3H3,(H,21,23)/t14-,15-/m1/s1
• InChIKey: YUWQMBWBSIYYQK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.212904
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.8508966
• LogD (pH = 7.4): -0.6814479
• Log P: 1.3063571
• 摩尔折射率: 91.6566 cm^3
• 极化性: 36.34111 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 0.95
• LOG S: -2.31
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3