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

• ChemBase编号: 548742
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCN(CC1)CCn1cccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H32N4O/c1-2-20-9-5-18(6-10-20)17-19(24)23-15-13-22(14-16-23)12-11-21-7-3-4-8-21/h3-4,7-8,18H,2,5-6,9-17H2,1H3
• InChIKey: ONSPKCFLNTUBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-{4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-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): -3.6500044
• LogD (pH = 7.4): -0.51991683
• Log P: 1.4014997
• 摩尔折射率: 99.1039 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 6