N-({1-[2-(1H-indol-3-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 697911
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: [nH]1cc(c2c1cccc2)CCN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N3O/c1-14(22)19-11-15-5-4-9-21(13-15)10-8-16-12-20-18-7-3-2-6-17(16)18/h2-3,5-7,12,20H,4,8-11,13H2,1H3,(H,19,22)
• InChIKey: WWECUSFHIHMGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1H-indol-3-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(1H-indol-3-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(1H-indol-3-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.999423
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.4730966
• LogD (pH = 7.4): 0.19845253
• Log P: 1.6209726
• 摩尔折射率: 90.7048 cm^3
• 极化性: 35.678307 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 1.23
• LOG S: -2.42
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5