1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 825762
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H30N4O/c1-17-14-20(23-15-17)22(27)26-9-5-7-19(16-26)24-10-12-25(13-11-24)21-8-4-3-6-18(21)2/h3-4,6,8,14-15,19,23H,5,7,9-13,16H2,1-2H3
• InChIKey: QLJDFUOPGHWZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.738888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.443707
• LogD (pH = 7.4): 3.1144676
• Log P: 3.520415
• 摩尔折射率: 111.4274 cm^3
• 极化性: 41.78286 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: 2
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3