1'-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 317635
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H28N4/c1-17-25-21(19-7-12-24-13-8-19)16-22(26-17)27-14-10-23(11-15-27)9-6-18-4-2-3-5-20(18)23/h2-6,9,16,19,24H,7-8,10-15H2,1H3
• InChIKey: APHLAHFUZIMFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]spiro[indene-1,4'-piperidine]
• 别名: 1'-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67623454
• LogD (pH = 7.4): 1.6207069
• Log P: 4.118368
• 摩尔折射率: 112.7282 cm^3
• 极化性: 42.24877 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.21
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2