1-{1-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 744800
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H36N4O/c1-6-25-16(2)15-20(18(25)4)21(26)24-9-7-19(8-10-24)17(3)23-13-11-22(5)12-14-23/h15,17,19H,6-14H2,1-5H3
• InChIKey: PVDHOADDGNRFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-(1-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2527994
• LogD (pH = 7.4): 0.1616219
• Log P: 2.0818305
• 摩尔折射率: 110.3713 cm^3
• 极化性: 41.698948 Å^3
• 极化表面积: 31.72 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: 0
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4