2-{1-[(1-ethyl-1H-indol-6-yl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 761354
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(CC(=O)NC)CC1)CC
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C19H27N3O/c1-3-22-11-8-17-5-4-16(12-18(17)22)14-21-9-6-15(7-10-21)13-19(23)20-2/h4-5,8,11-12,15H,3,6-7,9-10,13-14H2,1-2H3,(H,20,23)
• InChIKey: VEUYZTDNEZWVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-indol-6-yl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(1-ethylindol-6-yl)methyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-{1-[(1-ethyl-1H-indol-6-yl)methyl]piperidin-4-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.19343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.78837365
• LogD (pH = 7.4): 0.90084636
• Log P: 2.272334
• 摩尔折射率: 95.0084 cm^3
• 极化性: 37.752186 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.28
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5