N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 646128
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CN1CCC(CC1)O)CCCCCC2
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C22H31N3O2/c26-17-9-11-25(12-10-17)15-22(27)23-14-16-7-8-21-19(13-16)18-5-3-1-2-4-6-20(18)24-21/h7-8,13,17,24,26H,1-6,9-12,14-15H2,(H,23,27)
• InChIKey: GDOWTHCIAFSLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.062376
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6677421
• LogD (pH = 7.4): 2.1340635
• Log P: 2.3316662
• 摩尔折射率: 108.9307 cm^3
• 极化性: 43.061287 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: 3.01
• LOG S: -3.45
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4