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

• ChemBase编号: 831317
• 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)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H31N3O2/c1-14-6-7-15(2)21-20(14)18(16(3)23-21)11-19(26)22-8-10-24-9-4-5-17(12-24)13-25/h6-7,17,23,25H,4-5,8-13H2,1-3H3,(H,22,26)
• InChIKey: WXMOZWAUVQHSEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.337363
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5243212
• LogD (pH = 7.4): 1.2475362
• Log P: 2.1917553
• 摩尔折射率: 106.8657 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: 1.81
• LOG S: -3.35
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6