N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 771881
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CN1CCC(CC1)O)C)C
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H25N3O2/c1-12-13(2)20-17-4-3-14(9-16(12)17)10-19-18(23)11-21-7-5-15(22)6-8-21/h3-4,9,15,20,22H,5-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: JVKVZQJROSUHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.060805
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7251164
• LogD (pH = 7.4): 0.741426
• Log P: 0.9391636
• 摩尔折射率: 92.4059 cm^3
• 极化性: 36.418255 Å^3
• 极化表面积: 68.36 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: 1.38
• LOG S: -2.88
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4