4-(piperidin-1-yl)-1-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 384845
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CCCN2CCCCC2)CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cccc1)CCCN1CCCCC1
• InChI: InChI=1S/C19H32N4O/c24-19(7-6-12-20-8-2-1-3-9-20)23-17-15-22(16-18-23)14-13-21-10-4-5-11-21/h4-5,10-11H,1-3,6-9,12-18H2
• InChIKey: AVBPYJPLVRXYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(piperidin-1-yl)-1-{4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}butan-1-one
• 别名: 1-[4-(1-piperidinyl)butanoyl]-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): -3.5430427
• LogD (pH = 7.4): -0.6125497
• Log P: 1.637003
• 摩尔折射率: 99.0793 cm^3
• 极化性: 38.38626 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.67
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 7