N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 784906
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H31N3O2/c1-14-7-8-15(2)21-20(14)18(16(3)23-21)12-19(26)22-9-11-24-10-5-4-6-17(24)13-25/h7-8,17,23,25H,4-6,9-13H2,1-3H3,(H,22,26)
• InChIKey: BWKOKOCSPCKUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.064919
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.10880695
• LogD (pH = 7.4): 1.6638818
• Log P: 2.5915694
• 摩尔折射率: 106.5267 cm^3
• 极化性: 41.875313 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.71
• LOG S: -4.12
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6