2-[1-(propan-2-yl)piperidin-4-yl]-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 760331
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc[nH]1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-15(2)21-8-5-16(6-9-21)14-18(24)22-10-12-23(13-11-22)19(25)17-4-3-7-20-17/h3-4,7,15-16,20H,5-6,8-14H2,1-2H3
• InChIKey: ALKWTUNVBRHDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[(1-isopropyl-4-piperidinyl)acetyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.75712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5409505
• LogD (pH = 7.4): -1.1308296
• Log P: 0.79374766
• 摩尔折射率: 99.3562 cm^3
• 极化性: 37.937176 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.73
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4