1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 343311
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O/c24-20(19-8-7-17-5-1-2-6-18(17)19)23-12-10-22(11-13-23)15-16-4-3-9-21-14-16/h1-6,9,14,19H,7-8,10-13,15H2
• InChIKey: LIUGEIXZZASTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2734463
• LogD (pH = 7.4): 2.1592195
• Log P: 2.1980057
• 摩尔折射率: 95.3005 cm^3
• 极化性: 36.878216 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.89
• LOG S: -1.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3