1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 503691
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-24-20(19-7-3-2-4-8-19)9-10-21(24)22(27)26-14-12-25(13-15-26)17-18-6-5-11-23-16-18/h2-11,16H,12-15,17H2,1H3
• InChIKey: WTIUJZTWFSYRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(1-methyl-5-phenylpyrrole-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

Provided by Chembridge

• Log P: 0.93
• LOG S: -1.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 107.9823 cm^3
• 极化性: 42.30904 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5713404
• LogD (pH = 7.4): 2.3843143
• Log P: 2.4159462