3-(2-methyl-1H-indol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 524248
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-18-15-20-6-2-3-7-21(20)26(18)10-8-22(27)25-13-11-24(12-14-25)17-19-5-4-9-23-16-19/h2-7,9,15-16H,8,10-14,17H2,1H3
• InChIKey: VKSGVAOEHHROPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylindol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 2-methyl-1-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2224381
• LogD (pH = 7.4): 2.1598349
• Log P: 2.204571
• 摩尔折射率: 108.0963 cm^3
• 极化性: 42.762917 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5