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

• ChemBase编号: 385716
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CCN(CC1)CCn1cccc1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CCN(CC1)CCn1cccc1)C
• InChI: InChI=1S/C20H34N4O/c1-18(2)23-9-5-19(6-10-23)17-20(25)24-15-13-22(14-16-24)12-11-21-7-3-4-8-21/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3
• InChIKey: ACUIHEZIISIYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-1-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-{4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(1-isopropyl-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): -3.3437197
• LogD (pH = 7.4): -0.37376663
• Log P: 1.8180747
• 摩尔折射率: 103.5227 cm^3
• 极化性: 40.229843 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: 2.51
• LOG S: -3.87
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 6