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

• ChemBase编号: 834408
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(C1CN(C(=O)CC)CCC1)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H30N4O2/c1-2-18(24)23-9-5-6-17(16-23)19(25)22-14-12-21(13-15-22)11-10-20-7-3-4-8-20/h3-4,7-8,17H,2,5-6,9-16H2,1H3
• InChIKey: DYZGDHIIYRPALL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80657303
• LogD (pH = 7.4): 0.708773
• Log P: 0.9394279
• 摩尔折射率: 98.5243 cm^3
• 极化性: 38.068275 Å^3
• 极化表面积: 48.79 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: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.87
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5