2-(3-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 508654
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C18H29N5O2/c19-17(24)15-22-7-3-4-16(14-22)18(25)23-12-10-21(11-13-23)9-8-20-5-1-2-6-20/h1-2,5-6,16H,3-4,7-15H2,(H2,19,24)
• InChIKey: IHBCIPDTQPLVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-[3-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0692368
• LogD (pH = 7.4): -0.91038007
• Log P: -0.3169616
• 摩尔折射率: 97.533 cm^3
• 极化性: 37.757523 Å^3
• 极化表面积: 74.81 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.27
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 6