1-(1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 348265
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(=O)N(CC1)CCN1CCCCC1
• Canonical SMILES: O=C1CCN(CCN1CCN1CCCCC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H28N4O2/c26-20-8-11-25(15-14-24(20)13-12-23-9-4-1-5-10-23)21(27)19-16-17-6-2-3-7-18(17)22-19/h2-3,6-7,16,22H,1,4-5,8-15H2
• InChIKey: GREYOEBHWIEEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-(1H-indol-2-ylcarbonyl)-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.327783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4975629
• LogD (pH = 7.4): 0.26027873
• Log P: 1.3428926
• 摩尔折射率: 106.4855 cm^3
• 极化性: 41.74874 Å^3
• 极化表面积: 59.65 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: 1
• Log P: 2.73
• LOG S: -2.43
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4