1-methyl-4-{1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]ethyl}piperazine

• ChemBase编号: 616030
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1[nH]ccc1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C17H28N4O/c1-14(20-12-10-19(2)11-13-20)15-5-8-21(9-6-15)17(22)16-4-3-7-18-16/h3-4,7,14-15,18H,5-6,8-13H2,1-2H3
• InChIKey: VTTRPKVQSRQNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]ethyl}piperazine
• 别名: 1-methyl-4-{1-[1-(1H-pyrrol-2-ylcarbonyl)-4-piperidinyl]ethyl}piperazine

理论计算性质

JChem

• Acid pKa: 13.760833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3124049
• LogD (pH = 7.4): -0.89798385
• Log P: 1.0222249
• 摩尔折射率: 90.3041 cm^3
• 极化性: 34.566917 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.77
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3